Sign In Join Free

Products Information

Tropacine 8-methyl-8-azabicyclo[3.2.1]oct-3-yl diphenylacetate
Tropacine
8-methyl-8-azabicyclo[3.2.1]oct-3-yl diphenylacetate ID: BBC/501
CAS:6878-98-4
Supplier:Aronis

Get a quote


SMILES:C(=O)(O[C@@H]1C[C@H]2N([C@@H](C1)CC2)C)C(c1ccccc1)c1ccccc1	
FORMULA: C22H25NO2
MASS: 335.4394
EXACT MASS: 335.1885290
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    4.5107     0.0000 
   C   3    4.6577     1.6152     0.0000 
   C   4    3.9902     1.5829     3.0584     0.0000 
   O   5    1.2849     3.6855     3.5138     3.6107     0.0000 
   C   6    2.2375     2.3839     2.4541     2.4494     1.3045     0.0000 
   C   7    1.2813     5.7528     5.7406     5.2690     2.2275     3.4147 
   C   8    2.6395     2.1625     3.0596     1.3566     2.3204     1.3618 
   C   9    3.3949     2.1826     1.3663     3.0543     2.1859     1.3566 
   O  10    1.2839     4.3815     4.9640     3.4352     2.2188     2.5603 
   C  11    5.0222     0.8926     2.4513     1.3663     4.3560     3.0595 
   C  12    5.2618     0.9185     1.3487     2.4564     4.3095     3.0512 
   C  13    2.2473     6.7196     6.8929     5.9972     3.4175     4.4849 
   C  14    2.1553     6.2231     5.8939     6.0155     2.5377     3.8416 
   C  15    3.3156     1.2160     1.7700     1.6346     2.4758     1.1715 
   C  16    3.2927     7.4683     7.1002     7.2304     3.7830     5.0868 
   C  17    2.5831     6.6268     7.1037     5.6292     3.8681     4.6512 
   C  18    3.4605     7.9689     8.0266     7.3008     4.5136     5.6766 
   C  19    2.5199     5.6356     5.0044     5.7683     2.1693     3.3667 
   C  20    3.8887     7.8138     8.3768     6.7015     5.1736     5.9305 
   C  21    4.3930     8.1962     7.5830     8.1738     4.5889     5.8684 
   C  22    3.8134     6.5400     5.6505     6.8760     3.3559     4.4303 
   C  23    4.5139     8.9656     9.1540     8.1467     5.6602     6.7514 
   C  24    4.6898     8.8925     9.3152     7.8712     5.9459     6.8627 
   C  25    4.5981     7.8000     6.9640     8.0236     4.4279     5.6049 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.9203     0.0000 
   C   9    4.4095     2.4495     0.0000 
   O  10    2.2223     2.2402     3.9047     0.0000 
   C  11    6.2953     2.4541     3.0584     4.6771     0.0000 
   C  12    6.4655     3.0556     2.4442     5.2452     1.3663     0.0000 
   C  13    1.2880     4.7096     5.5975     2.6075     7.1577     7.4982 
   C  14    1.2062     4.6639     4.5277     3.3226     6.8795     6.8205 
   C  15    4.5441     1.2899     1.4207     3.3269     1.9124     1.9576 
   C  16    2.1120     5.8747     5.7365     4.3341     8.1215     8.0581 
   C  17    2.2287     4.4860     5.9224     2.2470     6.9098     7.4820 
   C  18    2.2861     6.0010     6.6937     3.9175     8.4407     8.7186 
   C  19    2.2055     4.4897     3.6724     3.8036     6.3972     6.0916 
   C  20    3.4162     5.6538     7.2180     3.4497     8.0250     8.6899 
   C  21    3.3439     6.8379     6.2595     5.5420     8.9262     8.6781 
   C  22    3.3757     5.6545     4.4260     5.0972     7.3587     6.8656 
   C  23    3.4525     6.9085     7.8458     4.7115     9.3626     9.7582 
   C  24    3.9067     6.7518     8.0835     4.5134     9.1681     9.7434 
   C  25    3.8228     6.7480     5.7191     5.8528     8.5974     8.1628 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.1374     0.0000 
   C  15    5.5439     5.0131     0.0000 
   C  16    2.4128     1.2453     6.2583     0.0000 
   C  17    1.3132     3.3233     5.5451     3.7258     0.0000 
   C  18    1.3104     2.5711     6.7761     2.1448     2.2588     0.0000 
   C  19    3.3797     1.3380     4.4849     2.2480     4.4341     3.9080 
   C  20    2.2504     4.3874     6.7760     4.5096     1.3057     2.5679 
   C  21    3.7647     2.2383     7.0200     1.3521     5.0778     3.3529 
   C  22    4.4174     2.2805     5.4674     2.6275     5.5813     4.6614 
   C  23    2.2666     3.8418     7.8017     3.3225     2.6341     1.2708 
   C  24    2.6194     4.6195     7.8000     4.3862     2.2664     2.2441 
   C  25    4.5722     2.6166     6.6912     2.2940     5.8527     4.4341 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.5999     0.0000 
   C  21    2.5880     5.8243     0.0000 
   C  22    1.2937     6.6677     2.2470     0.0000 
   C  23    5.1789     2.2609     4.3945     5.9023     0.0000 
   C  24    5.9332     1.2801     5.5804     6.8332     1.3423     0.0000 
   C  25    2.2588     6.7630     1.2828     1.3199     5.5667     6.6778 

              C  25
              -----------
   C  25    0.0000 



ATOMIC CHARGES
   C   1    0.3246503256
   N   2   -0.2738373120
   C   3    0.0611325279
   C   4    0.0611325279
   O   5   -0.4517366628
   C   6    0.1715403547
   C   7    0.1434604015
   C   8    0.0595944217
   C   9    0.0595944217
   O  10   -0.2493868469
   C  11    0.0174627764
   C  12    0.0174627764
   C  13   -0.0078556764
   C  14   -0.0078556764
   C  15    0.0895608042
   C  16   -0.0034204314
   C  17   -0.0034204314
   C  18   -0.0034204314
   C  19   -0.0034204314
   C  20   -0.0002996116
   C  21   -0.0002996116
   C  22   -0.0002996116
   C  23   -0.0002996116
   C  24   -0.0000194957
   C  25   -0.0000194957


BOND ANGLES
   5    1    7   O3   C2   C3    120.453
   5    1   10   O3   C2   O2    119.478
   7    1   10   C3   C2   O2    120.069
   3    2   15   C3   N3   C3     75.933
   3    2    4   C3   N3   C3    146.000
   4    2   15   C3   N3   C3     70.067
   2    3    9   N3   C3   C3     93.740
   2    3   12   N3   C3   C3     34.648
   9    3   12   C3   C3   C3    128.388
   2    4    8   N3   C3   C3     94.416
   2    4   11   N3   C3   C3     34.243
   8    4   11   C3   C3   C3    128.659
   1    5    6   C2   O3   C3    119.557
   5    6    8   O3   C3   C3    120.965
   5    6    9   O3   C3   C3    110.439
   8    6    9   C3   C3   C3    128.596
   1    7   13   C2   C3  Car    122.015
   1    7   14   C2   C3  Car    120.069
  13    7   14  Car   C3  Car    117.916
   4    8    6   C3   C3   C3    128.593
   3    9    6   C3   C3   C3    128.656
   4   11   12   C3   C3   C3    128.034
   3   12   11   C3   C3   C3    129.074
   7   13   17   C3  Car  Car    117.916
   7   13   18   C3  Car  Car    123.238
  17   13   18  Car  Car  Car    118.846
   7   14   16   C3  Car  Car    118.967
   7   14   19   C3  Car  Car    120.108
  16   14   19  Car  Car  Car    120.925
  14   16   21  Car  Car  Car    118.967
  13   17   20  Car  Car  Car    118.473
  13   18   23  Car  Car  Car    122.823
  14   19   22  Car  Car  Car    120.108
  17   20   24  Car  Car  Car    122.431
  16   21   25  Car  Car  Car    121.036
  19   22   25  Car  Car  Car    119.587
  18   23   24  Car  Car  Car    118.332
  20   24   23  Car  Car  Car    119.096
  21   25   22  Car  Car  Car    119.377


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


CHIRAL ATOMS
  18   23   24   20      0.026
  18   23   24   20      0.026
  18   23   24   20      0.026