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1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate
1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate ID: B184428
CAS:no cas
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(c2ccccc2)c2ccccc2)CC(C1)OC(=O)CC(=N)N.C(=O)(O)C	
FORMULA: C21H25N3O4
MASS: 383.4409
EXACT MASS: 383.1845063
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.2545     0.0000 
   C   3    1.0500     1.2822     0.0000 
   C   4    0.7417     2.9733     1.7917     0.0000 
   C   5    2.9774     0.7458     1.9646     3.7053     0.0000 
   C   6    0.7425     2.0082     0.7425     1.3712     2.6517     0.0000 
   C   7    0.7425     1.6414     0.7425     1.3712     2.3860     1.0500 
   C   8    3.2750     1.2864     2.2250     4.0167     0.7426     2.7981 
   O   9    1.7958     0.7426     0.7458     2.5375     1.2864     1.3718 
   N  10    4.0250     1.9713     2.9750     4.7667     1.2900     3.5379 
   C  11    5.4634     3.2108     4.4550     6.1840     2.4909     5.1275 
   O  12    2.2082     0.7370     1.4829     2.8455     1.2807     2.2092 
   O  13    6.0055     3.7565     5.0286     6.7090     3.0746     5.7262 
   C  14    1.2885     3.2750     2.2581     0.7483     4.0208     2.0154 
   C  15    1.2822     3.5144     2.2545     0.7375     4.2181     1.6414 
   N  16    2.9801     1.4879     1.9687     3.7074     1.2875     2.3866 
   O  17    5.7046     3.4969     4.6650     6.4409     2.7514     5.2833 
   C  18    4.7492     2.4948     3.7565     5.4634     1.7959     4.4471 
   C  19    1.9607     4.2142     2.9733     1.2822     4.9302     2.3819 
   C  20    1.4822     3.4819     2.2039     1.2833     4.1246     1.4763 
   C  21    1.4859     2.9761     2.2063     1.2875     3.7074     2.2113 
   C  22    1.9648     4.0167     2.9761     1.2885     4.7625     2.6535 
   C  23    2.2233     4.1584     2.8952     1.9604     4.7679     2.1544 
   C  24    2.5656     4.4278     3.5128     1.9606     5.1666     3.2890 
   C  25    2.2192     3.5113     2.8890     1.9588     4.2140     2.9422 
   C  26    2.5644     4.7862     3.5144     1.9560     5.4780     2.8504 
   C  27    2.6789     4.2178     3.4877     2.2321     4.9327     3.4212 
   C  28    2.6728     4.7645     3.4843     2.2233     5.4081     2.7605 

              C   7      C   8      O   9      N  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.8012     0.0000 
   O   9    1.3782     1.4792     0.0000 
   N  10    3.5404     0.7500     2.2292     0.0000 
   C  11    4.8378     2.4421     3.7557     1.8728     0.0000 
   O  12    1.4814     1.9579     1.2875     2.5707     3.4888     0.0000 
   O  13    5.3445     3.1247     4.3592     2.5983     0.7375     3.9274 
   C  14    1.6423     4.4366     2.9819     5.1795     6.4409     2.9797 
   C  15    2.0082     4.4324     2.9756     5.1759     6.7090     3.4866 
   N  16    2.6572     0.7391     1.2843     1.2879     3.1243     2.2249 
   O  17    5.1372     2.4936     3.9315     1.7904     0.7483     3.8979 
   C  18    4.1097     1.8784     3.0783     1.4781     0.7417     2.7475 
   C  19    2.6480     5.1676     3.7038     5.9128     7.4198     4.1264 
   C  20    2.2078     4.2142     2.8398     4.9343     6.5892     3.6092 
   C  21    1.4785     4.2205     2.8492     4.9397     6.0298     2.5417 
   C  22    2.3825     5.1713     3.7089     5.9159     7.1784     3.7080 
   C  23    2.9468     4.7879     3.4831     5.4834     7.2007     4.3301 
   C  24    2.8469     5.6435     4.2178     6.3756     7.5047     4.0167 
   C  25    2.1481     4.7870     3.4853     5.4815     6.4153     2.9751 
   C  26    3.2867     5.6440     4.2156     6.3771     7.9662     4.7670 
   C  27    2.7633     5.4819     4.1326     6.1888     7.1596     3.7089 
   C  28    3.4151     5.4756     4.1226     6.1837     7.8673     4.8600 

              O  13      C  14      C  15      N  16      O  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    6.9065     0.0000 
   C  15    7.2709     1.2875     0.0000 
   N  16    3.8277     4.2257     4.0208     0.0000 
   O  17    1.2875     6.7712     6.9065     3.0746     0.0000 
   C  18    1.2822     5.7046     6.0055     2.6042     1.2885     0.0000 
   C  19    7.9662     1.4859     0.7417     4.7625     7.6351     6.7090 
   C  20    7.1988     1.9685     0.7447     3.7045     6.7077     5.9181 
   C  21    6.4409     0.7375     1.9604     4.1324     6.4247     5.2882 
   C  22    7.6351     0.7417     1.4859     4.9367     7.5129     6.4409 
   C  23    7.8325     2.5750     1.2875     4.2181     7.2709     6.5503 
   C  24    7.9079     1.2771     2.2229     5.4805     7.8954     6.7630 
   C  25    6.7631     1.2750     2.5625     4.7677     6.8681     5.6767 
   C  26    8.5413     2.2233     1.2822     5.1712     8.1330     7.2709 
   C  27    7.5087     1.4838     2.6785     5.4163     7.6056     6.4205 
   C  28    8.4818     2.6797     1.4859     4.9302     7.9662     7.2007 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.2864     0.0000 
   C  21    2.2233     2.5708     0.0000 
   C  22    1.2875     2.2305     1.2822     0.0000 
   C  23    1.4859     0.7411     3.2338     2.6797     0.0000 
   C  24    1.9630     2.9675     1.4750     0.7370     3.4009     0.0000 
   C  25    2.6700     3.2287     0.7334     1.4792     3.8500     1.2801 
   C  26    0.7375     1.4833     2.9608     1.9604     1.2885     2.5667 
   C  27    2.5750     3.4062     1.2848     1.2875     3.9323     0.7426 
   C  28    1.2875     1.2843     3.3997     2.5750     0.7417     3.2371 

              C  25      C  26      C  27      C  28
              --------------------------------------------
   C  25    0.0000 
   C  26    3.3906     0.0000 
   C  27    0.7459     3.2343     0.0000 
   C  28    3.9224     0.7483     3.8625     0.0000 



ATOMIC CHARGES
   N   1   -0.2605971577
   C   2    0.3301520499
   C   3    0.2005733391
   C   4    0.1031710209
   C   5    0.2423605249
   C   6    0.1182647808
   C   7    0.1182647808
   C   8    0.4650389880
   O   9   -0.4489212484
   N  10    0.2000353928
   C  11    0.3654363151
   O  12   -0.2494186007
   O  13   -0.2456384956
   C  14   -0.0036283020
   C  15   -0.0036283020
   N  16    0.2000353928
   O  17   -0.2456384956
   C  18    0.1258406762
   C  19   -0.0026471322
   C  20   -0.0026471322
   C  21   -0.0026471322
   C  22   -0.0026471322
   C  23   -0.0002691978
   C  24   -0.0002691978
   C  25   -0.0002691978
   C  26   -0.0002691978
   C  27   -0.0000186698
   C  28   -0.0000186698


BOND ANGLES
   4    1    6   C3   N3   C3    135.000
   4    1    7   C3   N3   C3    135.000
   6    1    7   C3   N3   C3     90.000
   5    2    9   C3   C2   O3    119.589
   9    2   12   O3   C2   O2    120.949
   5    2   12   C3   C2   O2    119.462
   7    3    9   C3   C3   O3    135.638
   6    3    7   C3   C3   C3     90.000
   6    3    9   C3   C3   O3    134.362
   1    4   14   N3   C3  Car    119.703
   1    4   15   N3   C3  Car    120.184
  14    4   15  Car   C3  Car    120.113
   2    5    8   C2   C3   C2    119.589
   1    6    3   N3   C3   C3     90.000
   1    7    3   N3   C3   C3     90.000
   5    8   10   C3   C2  Ng+    119.589
   5    8   16   C3   C2  Ng+    120.665
  10    8   16  Ng+   C2  Ng+    119.746
   2    9    3   C2   O3   C3    118.951
  13   11   17 O.co2  Cac O.co2    120.113
  13   11   18 O.co2  Cac   C3    120.184
  17   11   18 O.co2  Cac   C3    119.703
   4   14   21   C3  Car  Car    120.113
   4   14   22   C3  Car  Car    119.703
  21   14   22  Car  Car  Car    120.184
   4   15   19   C3  Car  Car    120.184
   4   15   20   C3  Car  Car    119.952
  19   15   20  Car  Car  Car    119.863
  15   19   26  Car  Car  Car    120.184
  15   20   23  Car  Car  Car    120.116
  14   21   25  Car  Car  Car    120.192
  14   22   24  Car  Car  Car    119.462
  20   23   28  Car  Car  Car    120.021
  22   24   27  Car  Car  Car    120.949
  21   25   27  Car  Car  Car    120.584
  19   26   28  Car  Car  Car    120.113
  24   27   25  Car  Car  Car    118.629
  23   28   26  Car  Car  Car    119.703


TORSION ANGLES
   5    2    9    3    179.974
  12    2    9    3      0.026
   9    3    7    1    179.974
   6    3    7    1      0.026
  14    4    1    6    179.974
  14    4    1    7      0.026
  15    4    1    6      0.026
  15    4    1    7    179.974
   8    5    2    9      0.026
   8    5    2   12    179.974
   3    6    1    4    179.974
   3    6    1    7      0.026
   3    7    1    4    179.974
   3    7    1    6      0.026
  10    8    5    2    179.974
  16    8    5    2      0.026
   2    9    3    7      0.026
   2    9    3    6    179.974
  21   14    4    1      0.026
  21   14    4   15    179.974
  22   14    4    1    179.974
  22   14    4   15      0.026
  19   15    4    1    179.974
  19   15    4   14      0.026
  20   15    4    1      0.026
  20   15    4   14    179.974
  26   19   15    4    179.974
  26   19   15   20      0.026
  23   20   15    4    179.974
  23   20   15   19      0.026
  25   21   14    4    179.974
  25   21   14   22      0.026
  24   22   14    4    179.974
  24   22   14   21      0.026
  28   23   20   15      0.026
  27   24   22   14      0.026
  27   25   21   14      0.026
  28   26   19   15      0.026
  25   27   24   22      0.026
  26   28   23   20      0.026
   1    6    3    7      0.026
   1    6    3    9    179.974
  19   26   28   23      0.026
  21   25   27   24      0.026