Sign In Join Free

Products Information

p-nitrophenyl 2-(m-trifluoromethylphenyl)-7-aza-spiro[3.5]nonane-7-carboxylate
p-nitrophenyl 2-(m-trifluoromethylphenyl)-7-aza-spiro[3.5]nonane-7-carboxylate
ID: BP-11761
Supplier:BroadPharm

Get a quote


SMILES:c1ccc(cc1C(F)(F)F)C1CC2(C1)CCN(CC2)C(=O)Oc1ccc(cc1)[N+](=O)[O-]	
FORMULA: C22H21F3N2O4
MASS: 434.4083
EXACT MASS: 434.1453418
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.8000     1.5874     1.0392     0.6000     1.0392     1.5874 
   C   8    2.2643     1.9266     1.3276     1.1086     1.6262     2.1432 
   C   9    2.6485     2.4053     1.8241     1.4485     1.8241     2.4053 
   C  10    2.2643     2.1432     1.6262     1.1086     1.3276     1.9266 
   C  11    2.9939     2.6485     2.0485     1.8241     2.2970     2.8451 
   C  12    3.5863     3.2485     2.6485     2.4053     2.8451     3.4107 
   N  13    3.8485     3.5863     2.9939     2.6485     2.9939     3.5863 
   C  14    3.5863     3.4107     2.8451     2.4053     2.6485     3.2485 
   C  15    2.9939     2.8451     2.2970     1.8241     2.0485     2.6485 
   C  16    4.3784     4.1498     3.5636     3.1823     3.4750     4.0740 
   O  17    4.8877     4.6170     4.0214     3.6877     4.0214     4.6170 
   O  18    4.4594     4.3080     3.7466     3.2929     3.4887     4.0857 
   C  19    5.4156     5.1726     4.5812     4.2180     4.5126     5.1120 
   C  20    5.9270     5.6509     5.0538     4.7270     5.0538     5.6509 
   C  21    6.4536     6.2010     5.6068     5.2552     5.5509     6.1505 
   C  22    6.5091     6.3084     5.7254     5.3232     5.5596     6.1584 
   C  23    6.0473     5.8839     5.3130     4.8769     5.0728     5.6680 
   C  24    5.4817     5.3009     4.7256     4.3025     4.5233     5.1214 
   C  25    1.0374     1.5854     1.7979     1.5855     1.0375     0.5979 
   F  26    1.5839     2.0748     2.1598     1.7968     1.1969     1.0356 
   F  27    1.1969     1.7969     2.1599     2.0749     1.5839     1.0356 
   F  28    1.1979     1.5854     1.5858     1.1990     0.5990     0.5979 
   N  29    7.0688     6.8844     6.3052     5.8897     6.1042     6.7008 
   O  30    7.1945     7.0576     6.4938     6.0400     6.1994     6.7877 
   O  31    7.5380     7.3231     6.7355     6.3483     6.5950     7.1941 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    0.8485     0.6001     0.0000 
   C  10    0.6000     0.8486     0.6001     0.0000 
   C  11    1.2606     0.7305     0.6000     1.1898     0.0000 
   C  12    1.8241     1.3277     1.0392     1.6263     0.6000     0.0000 
   N  13    2.0485     1.6788     1.2000     1.6788     1.0392     0.6000 
   C  14    1.8241     1.6263     1.0392     1.3277     1.2000     1.0392 
   C  15    1.2606     1.1898     0.6000     0.7305     1.0392     1.2000 
   C  16    2.5856     2.2629     1.7456     2.1475     1.6392     1.1591 
   O  17    3.0877     2.6971     2.2392     2.6971     2.0076     1.4365 
   O  18    2.7205     2.5188     1.9399     2.1956     2.0061     1.6374 
   C  19    3.6198     3.2645     2.7751     3.1855     2.5918     2.0315 
   C  20    4.1270     3.7270     3.2785     3.7270     3.0235     2.4346 
   C  21    4.6563     4.2841     3.8099     4.2242     3.5928     3.0118 
   C  22    4.7330     4.4252     3.9033     4.2491     3.7752     3.2271 
   C  23    4.2979     4.0434     3.4912     3.7832     3.4393     2.9350 
   C  24    3.7179     3.4476     2.9019     3.2184     2.8392     2.3389 
   C  25    2.0767     2.6607     2.8435     2.3062     3.3335     3.8741 
   F  26    2.1607     2.7606     2.8168     2.2319     3.3644     3.8545 
   F  27    2.6118     3.1773     3.4072     2.8870     3.8722     4.4282 
   F  28    1.5871     2.1859     2.2972     1.7371     2.8187     3.3353 
   N  29    5.3037     5.0125     4.4814     4.8050     4.3702     3.8259 
   O  30    5.4701     5.2369     4.6771     4.9369     4.6382     4.1293 
   O  31    5.7550     5.4242     4.9187     5.2814     4.7528     4.1840 

              N  13      C  14      C  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.0392     0.6000     0.0000 
   C  16    0.6000     0.8485     1.4365     0.0000 
   O  17    1.0392     1.4365     2.0076     0.6000     0.0000 
   O  18    1.0374     0.9027     1.4691     0.5979     1.0374     0.0000 
   C  19    1.5874     1.8717     2.4686     1.0392     0.6000     1.1989 
   C  20    2.0785     2.4346     3.0235     1.5875     1.0393     1.7990 
   C  21    2.6154     2.9064     3.5050     2.0785     1.5875     2.1628 
   C  22    2.7496     2.9230     3.5187     2.1634     1.8000     2.0785 
   C  23    2.4000     2.4739     3.0552     1.8000     1.5875     1.5879 
   C  24    1.8000     1.8973     2.4881     1.2000     1.0392     1.0392 
   C  25    3.9849     3.5851     2.9926     4.4289     4.9956     4.3693 
   F  26    3.8743     3.4096     2.8438     4.2573     4.8441     4.1209 
   F  27    4.5648     4.1776     3.5830     5.0195     5.5818     4.9670 
   F  28    3.4112     2.9947     2.4060     3.8407     4.4125     3.7718 
   N  29    3.3407     3.4848     4.0749     2.7496     2.4000     2.6156 
   O  30    3.5990     3.6489     4.2162     2.9990     2.7482     2.7496 
   O  31    3.7455     3.9539     4.5515     3.1733     2.7482     3.1159 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.6001     0.0000 
   C  21    1.0393     0.6000     0.0000 
   C  22    1.2001     1.0392     0.6000     0.0000 
   C  23    1.0393     1.2000     1.0392     0.6000     0.0000 
   C  24    0.6000     1.0393     1.2001     1.0393     0.6001     0.0000 
   C  25    5.4564     6.0161     6.4876     6.4471     5.9282     5.4080 
   F  26    5.2593     5.8380     6.2735     6.1814     5.6382     5.1492 
   F  27    6.0493     6.6059     7.0820     7.0448     6.5259     6.0058 
   F  28    4.8646     5.4282     5.8940     5.8493     5.3306     4.8104 
   N  29    1.8000     1.5874     1.0392     0.6000     1.0392     1.5875 
   O  30    2.1619     2.0766     1.5855     1.0374     1.1989     1.7990 
   O  31    2.1619     1.7989     1.1989     1.0374     1.5854     2.0767 

              C  25      F  26      F  27      F  28      N  29      O  30
              ------------------------------------------------------------------
   C  25    0.0000 
   F  26    0.5979     0.0000 
   F  27    0.5979     1.0356     0.0000 
   F  28    0.5979     0.5979     1.1958     0.0000 
   N  29    6.9671     6.6757     7.5648     6.3694     0.0000 
   O  30    7.0066     6.6706     7.6012     6.4126     0.5979     0.0000 
   O  31    7.4842     7.2137     8.0821     6.8865     0.5979     1.0356 

              O  31
              -----------
   O  31    0.0000 



ATOMIC CHARGES
   C   1    0.0038307529
   C   2   -0.0003794447
   C   3   -0.0042898633
   C   4   -0.0225544099
   C   5   -0.0004258101
   C   6    0.0711082264
   C   7    0.0223284158
   C   8    0.0044713693
   C   9    0.0039247874
   C  10    0.0044713693
   C  11    0.0216932213
   C  12    0.0967351735
   N  13   -0.2457051407
   C  14    0.0967351735
   C  15    0.0216932213
   C  16    0.4094204629
   O  17   -0.4100936805
   O  18   -0.2257703190
   C  19    0.1504470151
   C  20    0.0439568124
   C  21    0.0784003479
   C  22    0.2902602329
   C  23    0.0784003479
   C  24    0.0439568124
   C  25    0.4185682431
   F  26   -0.1658579325
   F  27   -0.1658579325
   F  28   -0.1658579325
   N  29    0.0809167482
   O  30    0.0414810649
   O  31   -0.5760073329


BOND ANGLES
   2    1    6  Car  Car  Car    119.999
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.001
   3    4    5  Car  Car  Car    119.999
   3    4    7  Car  Car   C3    120.001
   5    4    7  Car  Car   C3    120.001
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    120.001
   5    6   25  Car  Car   C3    120.004
   1    6   25  Car  Car   C3    119.995
   4    7    8  Car   C3   C3    134.993
   4    7   10  Car   C3   C3    134.993
   8    7   10   C3   C3   C3     90.014
   7    8    9   C3   C3   C3     89.993
   8    9   10   C3   C3   C3     90.000
   8    9   11   C3   C3   C3     75.001
   8    9   15   C3   C3   C3    165.001
  10    9   11   C3   C3   C3    165.001
  10    9   15   C3   C3   C3     75.001
  11    9   15   C3   C3   C3    119.999
   7   10    9   C3   C3   C3     89.993
   9   11   12   C3   C3   C3    120.001
  11   12   13   C3   C3  Nam    120.001
  12   13   14   C3  Nam   C3    119.999
  12   13   16   C3  Nam   C2    150.001
  14   13   16   C3  Nam   C2     90.000
  13   14   15  Nam   C3   C3    120.001
   9   15   14   C3   C3   C3    120.001
  13   16   17  Nam   C2   O3    119.999
  13   16   18  Nam   C2   O2    120.001
  17   16   18   O3   C2   O2    120.001
  16   17   19   C2   O3  Car    119.999
  17   19   20   O3  Car  Car    120.003
  17   19   24   O3  Car  Car    120.001
  20   19   24  Car  Car  Car    119.996
  19   20   21  Car  Car  Car    120.003
  20   21   22  Car  Car  Car    120.001
  21   22   23  Car  Car  Car    120.001
  21   22   29  Car  Car  Ntr    120.001
  23   22   29  Car  Car  Ntr    119.999
  22   23   24  Car  Car  Car    120.003
  19   24   23  Car  Car  Car    119.996
   6   25   26  Car   C3    F    119.992
   6   25   27  Car   C3    F    120.004
   6   25   28  Car   C3    F     59.996
  26   25   27    F   C3    F    120.004
  26   25   28    F   C3    F     59.996
  27   25   28    F   C3    F    179.974
  22   29   30  Car  Ntr   O2    120.001
  22   29   31  Car  Ntr   O-    119.995
  30   29   31   O2  Ntr   O-    120.004


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