Sign In Join Free

Products Information

(3R,4R)-(+)-Bis(diphenylphosphino)-1-benzylpyrrolidine
(3R,4R)-(+)-Bis(diphenylphosphino)-1-benzylpyrrolidine
ID: BP-12232
CAS:99135-95-2
Supplier:BroadPharm

Get a quote


SMILES:[C@@H]1([C@H](P(c2ccccc2)c2ccccc2)CN(C1)Cc1ccccc1)P(c1ccccc1)c1ccccc1	
FORMULA: C35H33NP2
MASS: 529.5907
EXACT MASS: 529.2088233
INTERATOMIC DISTANCES

              C   1      C   2      P   3      P   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8750     0.0000 
   P   3    1.6247     0.8366     0.0000 
   P   4    0.8582     1.5861     2.1292     0.0000 
   N   5    1.3901     1.3927     2.1338     2.2008     0.0000 
   C   6    0.8737     1.4101     2.2467     1.5004     0.8496     0.0000 
   C   7    1.3920     0.8486     1.3718     2.2385     0.8676     1.3960 
   C   8    2.0469     1.5000     0.8417     2.2400     2.8856     2.8285 
   C   9    2.3725     1.5009     0.8859     2.9825     2.4393     2.8129 
   C  10    1.5971     2.0579     2.3032     0.8767     2.9870     2.3563 
   C  11    1.4723     2.3234     2.9550     0.8539     2.5405     1.7050 
   C  12    2.2177     2.2194     2.8971     2.9852     0.8542     1.5114 
   C  13    2.8553     2.6209     3.1268     3.6802     1.4802     2.2783 
   C  14    1.9414     1.7726     1.4756     1.7845     3.1128     2.8109 
   C  15    2.8886     2.2694     1.4808     3.0703     3.6137     3.6452 
   C  16    2.5836     1.7551     1.5148     3.3411     2.1548     2.7582 
   C  17    1.9370     2.0199     1.9230     1.5314     3.2468     2.8014 
   C  18    2.3435     2.9035     3.1596     1.5076     3.7082     2.9859 
   C  19    3.1031     2.2585     1.4916     3.6047     3.2813     3.6240 
   C  20    2.2661     3.0697     3.5993     1.4903     3.4005     2.5648 
   C  21    1.7099     2.5688     3.3321     1.4971     2.2892     1.4655 
   C  22    2.8853     2.4026     2.6978     3.7433     1.6937     2.5413 
   C  23    3.6630     3.4834     3.9885     4.4616     2.2730     3.0018 
   C  24    2.8278     2.8852     2.6545     2.3356     4.1416     3.6858 
   C  25    3.1317     3.5702     3.6621     2.3375     4.5178     3.8354 
   C  26    3.8619     2.9929     2.2982     4.4272     3.8162     4.2842 
   C  27    2.7749     2.6595     2.2849     2.4477     3.9956     3.6485 
   C  28    3.5098     3.0208     2.2979     3.5040     4.4021     4.3292 
   C  29    2.9808     3.8298     4.4239     2.2948     3.9318     3.0829 
   C  30    2.5790     3.4350     4.2011     2.2952     3.0207     2.2521 
   C  31    3.4382     2.6113     2.2914     4.1971     2.8828     3.5613 
   C  32    4.3399     4.0298     4.4077     5.1697     2.9702     3.7577 
   C  33    3.7394     3.1683     3.3010     4.5962     2.5934     3.4399 
   C  34    3.3269     3.5537     3.4375     2.6654     4.7011     4.1335 
   C  35    4.0164     3.1483     2.6223     4.6965     3.6643     4.2717 
   C  36    3.1292     4.0042     4.7017     2.6275     3.7995     2.9854 
   C  37    3.4680     3.1852     2.6210     3.2501     4.5708     4.3342 
   C  38    4.3724     3.8953     4.1088     5.2285     3.1009     3.9436 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1892     0.0000 
   C   9    1.5721     1.4333     0.0000 
   C  10    2.8490     2.0775     3.1877     0.0000 
   C  11    2.8269     3.0919     3.7841     1.3946     0.0000 
   C  12    1.5355     3.6885     3.0366     3.8059     3.1896     0.0000 
   C  13    1.7963     3.9637     3.0179     4.4484     3.9817     0.8533 
   C  14    2.6011     0.8641     2.2451     1.3466     2.5804     3.9624 
   C  15    2.8384     0.8484     1.6324     2.8023     3.9170     4.3719 
   C  16    1.3640     2.2350     0.8591     3.7287     4.0556     2.5420 
   C  17    2.8685     1.4193     2.7490     0.8779     2.2305     4.0999 
   C  18    3.6684     2.8613     4.0417     0.8621     1.5672     4.4869 
   C  19    2.4142     1.6157     0.8421     3.6427     4.4412     3.8646 
   C  20    3.6495     3.5709     4.4657     1.5590     0.8603     4.0409 
   C  21    2.8255     3.6506     4.0688     2.2216     0.8673     2.7465 
   C  22    1.5650     3.5341     2.3886     4.4076     4.2071     1.4625 
   C  23    2.6628     4.8271     3.8290     5.2600     4.6757     1.4910 
   C  24    3.7311     1.9633     3.3915     1.5207     2.9070     4.9951 
   C  25    4.3826     3.1814     4.5116     1.5432     2.4515     5.3205 
   C  26    2.9639     2.4830     1.4927     4.5061     5.2501     4.2691 
   C  27    3.4830     1.5152     2.9454     1.7513     3.1349     4.8469 
   C  28    3.6697     1.5210     2.5188     3.0250     4.3077     5.1912 
   C  29    4.3175     4.4436     5.2735     2.4417     1.5089     4.4542 
   C  30    3.6425     4.4986     4.9334     2.9039     1.5148     3.3252 
   C  31    2.1692     2.9067     1.4753     4.5592     4.9105     3.1022 
   C  32    3.1824     5.2468     4.0828     5.9281     5.4547     2.2715 
   C  33    2.3714     4.1008     2.7816     5.2144     5.0952     2.2972 
   C  34    4.4004     2.7962     4.2129     1.7889     3.0212     5.5423 
   C  35    2.8812     3.0294     1.7366     4.9212     5.4704     3.9562 
   C  36    4.3385     4.8637     5.4983     3.0095     1.7735     4.1740 
   C  37    3.9474     1.7794     3.0751     2.5984     3.9719     5.4046 
   C  38    3.0634     4.9227     3.6271     5.9067     5.6414     2.5913 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3910     0.0000 
   C  15    4.5334     1.4669     0.0000 
   C  16    2.3312     2.9830     2.4897     0.0000 
   C  17    4.6177     0.5660     2.0164     3.4360     0.0000 
   C  18    5.1869     2.0490     3.5094     4.5903     1.4932     0.0000 
   C  19    3.7817     2.4766     1.3418     1.4748     3.0350     4.4591 
   C  20    4.8400     2.9014     4.3410     4.8231     2.4273     1.2201 
   C  21    3.5897     3.2796     4.4975     4.1637     3.0073     2.4243 
   C  22    0.8425     4.0963     3.9877     1.6063     4.4141     5.2125 
   C  23    0.8666     5.2550     5.3786     3.0846     5.4697     5.9677 
   C  24    5.4985     1.1797     2.2566     4.1563     0.8959     1.7067 
   C  25    5.9868     2.3175     3.6666     5.1574     1.7708     0.8875 
   C  26    4.0166     3.3418     2.1103     1.7283     3.9020     5.3267 
   C  27    5.2758     0.8875     1.7015     3.7473     0.9175     2.1451 
   C  28    5.3990     1.7274     0.8875     3.3744     2.1521     3.5726 
   C  29    5.2919     3.7847     5.2218     5.5643     3.3065     2.0028 
   C  30    4.1780     4.0731     5.3424     4.9962     3.7449     2.8941 
   C  31    2.6751     3.7165     2.9611     0.8569     4.2056     5.4213 
   C  32    1.4900     5.7732     5.6978     3.2588     6.0479     6.6758 
   C  33    1.5208     4.7604     4.4125     1.9229     5.1343     6.0397 
   C  34    6.1197     1.9718     3.1033     4.9509     1.5448     1.5270 
   C  35    3.5518     3.8893     2.8310     1.5187     4.4272     5.7713 
   C  36    5.0271     4.3060     5.6829     5.6622     3.8870     2.7410 
   C  37    5.7352     1.5284     1.5225     3.9281     1.7418     2.9783 
   C  38    1.7381     5.5504     5.2591     2.7697     5.8959     6.7076 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.0496     0.0000 
   C  21    4.8129     1.4836     0.0000 
   C  22    3.0811     5.0618     3.9764     0.0000 
   C  23    4.5568     5.5223     4.1782     1.4848     0.0000 
   C  24    3.4952     2.8757     3.7423     5.2560     6.3546     0.0000 
   C  25    4.7929     1.9887     3.3019     5.9453     6.7889     1.4928 
   C  26    0.8686     5.8896     5.5613     3.2242     4.6993     4.3313 
   C  27    2.9727     3.2404     3.9238     4.9569     6.1406     0.5683 
   C  28    2.1326     4.5794     4.9912     4.8721     6.2502     2.0169 
   C  29    5.8930     0.8833     1.7119     5.6242     5.8893     3.7032 
   C  30    5.6819     1.7298     0.8691     4.6678     4.6531     4.4016 
   C  31    1.6927     5.6800     4.9920     1.8412     3.2747     4.8668 
   C  32    4.7145     6.3095     5.0032     1.7169     0.8600     6.9133 
   C  33    3.3044     5.9464     4.8764     0.9002     1.7546     5.9377 
   C  34    4.3458     2.7403     3.8883     5.9542     6.9590     0.8517 
   C  35    1.4927     6.1856     5.6543     2.7171     4.1361     4.9642 
   C  36    6.1929     1.5271     1.5203     5.4755     5.5260     4.3992 
   C  37    2.8615     4.0925     4.7410     5.3097     6.6005     1.2986 
   C  38    4.1509     6.5012     5.3137     1.4994     1.5210     6.7216 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.6556     0.0000 
   C  27    2.0490     3.7942     0.0000 
   C  28    3.5094     2.7796     1.4669     0.0000 
   C  29    2.6224     6.7215     4.0994     5.4583     0.0000 
   C  30    3.7129     6.4261     4.6493     5.7975     1.4785     0.0000 
   C  31    5.9535     1.4794     4.4138     3.8055     6.4189     5.8113 
   C  32    7.4692     4.6981     6.6459     6.5839     6.7148     5.5051 
   C  33    6.7380     3.2050     5.5857     5.2965     6.5223     5.5600 
   C  34    0.8929     5.1830     1.4032     2.7849     3.4592     4.4170 
   C  35    6.1980     0.8549     4.4552     3.5751     6.9735     6.4980 
   C  36    3.4392     6.9820     4.7405     6.0225     0.8578     0.8780 
   C  37    2.7651     3.5847     0.8530     0.8683     4.9484     5.4866 
   C  38    7.4447     4.0100     6.3917     6.1441     7.0045     5.9161 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.2208     0.0000 
   C  33    1.7258     1.5078     0.0000 
   C  34    5.6867     7.5697     6.6788     0.0000 
   C  35    0.8767     4.0203     2.5125     5.8107     0.0000 
   C  36    6.4992     6.3756     6.3734     4.2448     7.1347     0.0000 
   C  37    4.4710     7.0244     5.8369     1.9745     4.3436     5.5933 
   C  38    2.5395     0.8905     0.8500     7.4394     3.2696     6.7643 

              C  37      C  38
              ----------------------
   C  37    0.0000 
   C  38    6.6716     0.0000 



ATOMIC CHARGES
   C   1    0.0466905132
   C   2    0.0466905132
   P   3   -0.0310875135
   P   4   -0.0310875135
   N   5   -0.2682434768
   C   6    0.0776874410
   C   7    0.0776874410
   C   8   -0.0016986812
   C   9   -0.0016986812
   C  10   -0.0016986812
   C  11   -0.0016986812
   C  12    0.0991650560
   C  13   -0.0061413708
   C  14    0.0001983403
   C  15    0.0001983403
   C  16    0.0001983403
   C  17    0.0001983403
   C  18    0.0001983403
   C  19    0.0001983403
   C  20    0.0001983403
   C  21    0.0001983403
   C  22   -0.0029175360
   C  23   -0.0029175360
   C  24    0.0000311204
   C  25    0.0000311204
   C  26    0.0000311204
   C  27    0.0000311204
   C  28    0.0000311204
   C  29    0.0000311204
   C  30    0.0000311204
   C  31    0.0000311204
   C  32   -0.0002787537
   C  33   -0.0002787537
   C  34    0.0000023623
   C  35    0.0000023623
   C  36    0.0000023623
   C  37    0.0000023623
   C  38   -0.0000189196


BOND ANGLES
   2    1    4   C3   C3    P    132.445
   2    1    6   C3   C3   C3    107.485
   4    1    6    P   C3   C3    120.070
   1    2    3   C3   C3    P    143.300
   1    2    7   C3   C3   C3    107.722
   3    2    7    P   C3   C3    108.978
   2    3    8   C3    P  Car    126.700
   2    3    9   C3    P  Car    121.199
   8    3    9  Car    P  Car    112.100
   1    4   10   C3    P  Car    134.010
   1    4   11   C3    P  Car    118.617
  10    4   11  Car    P  Car    107.372
   6    5   12   C3   N3   C3    125.016
   6    5    7   C3   N3   C3    108.774
   7    5   12   C3   N3   C3    126.209
   1    6    5   C3   C3   N3    107.531
   2    7    5   C3   C3   N3    108.488
   3    8   14    P  Car  Car    119.775
   3    8   15    P  Car  Car    122.358
  14    8   15  Car  Car  Car    117.866
   3    9   16    P  Car  Car    120.466
   3    9   19    P  Car  Car    119.331
  16    9   19  Car  Car  Car    120.203
   4   10   17    P  Car  Car    121.569
   4   10   18    P  Car  Car    120.223
  17   10   18  Car  Car  Car    118.208
   4   11   20    P  Car  Car    120.776
   4   11   21    P  Car  Car    120.865
  20   11   21  Car  Car  Car    118.358
   5   12   13   N3   C3  Car    120.198
  12   13   22   C3  Car  Car    119.177
  12   13   23   C3  Car  Car    120.198
  22   13   23  Car  Car  Car    120.626
   8   14   27  Car  Car  Car    119.775
   8   15   28  Car  Car  Car    122.358
   9   16   31  Car  Car  Car    118.567
  10   17   24  Car  Car  Car    118.025
  10   18   25  Car  Car  Car    123.767
   9   19   26  Car  Car  Car    121.513
  11   20   29  Car  Car  Car    119.848
  11   21   30  Car  Car  Car    121.475
  13   22   33  Car  Car  Car    121.506
  13   23   32  Car  Car  Car    119.301
  17   24   34  Car  Car  Car    124.229
  18   25   34  Car  Car  Car    118.118
  19   26   35  Car  Car  Car    120.024
  14   27   37  Car  Car  Car    122.835
  15   28   37  Car  Car  Car    120.256
  20   29   36  Car  Car  Car    122.575
  21   30   36  Car  Car  Car    120.945
  16   31   35  Car  Car  Car    122.325
  23   32   38  Car  Car  Car    120.650
  22   33   38  Car  Car  Car    117.869
  24   34   25  Car  Car  Car    117.653
  26   35   31  Car  Car  Car    117.368
  29   36   30  Car  Car  Car    116.799
  27   37   28  Car  Car  Car    116.909
  32   38   33  Car  Car  Car    120.049


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    6    179.974
   7    2    1    4    179.974
   7    2    1    6      0.026
   1    2    3    8      0.026
   1    2    3    9    179.974
   7    2    3    8    179.974
   7    2    3    9      0.026
   2    1    4   10      0.026
   2    1    4   11    179.974
   6    1    4   10    179.974
   6    1    4   11      0.026
  12    5    6    1    179.974
   7    5    6    1      0.026
   5    6    1    2      0.026
   5    6    1    4    179.974
   5    7    2    1      0.026
   5    7    2    3    179.974
  14    8    3    2      0.026
  14    8    3    9    179.974
  15    8    3    2    179.974
  15    8    3    9      0.026
  16    9    3    2      0.026
  16    9    3    8    179.974
  19    9    3    2    179.974
  19    9    3    8      0.026
  17   10    4    1      0.026
  17   10    4   11    179.974
  18   10    4    1    179.974
  18   10    4   11      0.026
  20   11    4    1    179.974
  20   11    4   10      0.026
  21   11    4    1      0.026
  21   11    4   10    179.974
  13   12    5    6    179.974
  13   12    5    7      0.026
  22   13   12    5      0.026
  23   13   12    5    179.974
  27   14    8    3    179.974
  27   14    8   15      0.026
  28   15    8    3    179.974
  28   15    8   14      0.026
  31   16    9    3    179.974
  31   16    9   19      0.026
  24   17   10    4    179.974
  24   17   10   18      0.026
  25   18   10    4    179.974
  25   18   10   17      0.026
  26   19    9    3    179.974
  26   19    9   16      0.026
  29   20   11    4    179.974
  29   20   11   21      0.026
  30   21   11    4    179.974
  30   21   11   20      0.026
  33   22   13   12    179.974
  33   22   13   23      0.026
  32   23   13   12    179.974
  32   23   13   22      0.026
  34   24   17   10      0.026
  34   25   18   10      0.026
  35   26   19    9      0.026
  37   27   14    8      0.026
  37   28   15    8      0.026
  36   29   20   11      0.026
  36   30   21   11      0.026
  35   31   16    9      0.026
  38   32   23   13      0.026
  38   33   22   13      0.026
  24   34   25   18      0.026
  31   35   26   19      0.026
  29   36   30   21      0.026
  28   37   27   14      0.026
  32   38   33   22      0.026
   6    5    7    2      0.026
  12    5    7    2    179.974
  30   36   29   20      0.026
  25   34   24   17      0.026
  26   35   31   16      0.026
  27   37   28   15      0.026
  33   38   32   23      0.026


CHIRAL ATOMS
  33   38   32   23      0.026
  33   38   32   23      0.026