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tert-butyl (1r,4r)-4-(5,6,7,8-tetrahydroquinolin-8-ylamino)cyclohexylcarbamate
tert-butyl (1r,4r)-4-(5,6,7,8-tetrahydroquinolin-8-ylamino)cyclohexylcarbamate
ID: BP-12036
Supplier:BroadPharm

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SMILES:c1cnc2c(c1)CCCC2N[C@@H]1CC[C@H](CC1)NC(=O)OC(C)(C)C	
FORMULA: C20H31N3O2
MASS: 345.4790
EXACT MASS: 345.2416272
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8271     0.0000 
   N   3    1.4304     0.8252     0.0000 
   C   4    0.8226     1.4300     1.6524     0.0000 
   C   5    1.4267     1.6520     1.4335     0.8238     0.0000 
   C   6    1.6491     1.4267     0.8220     1.4324     0.8328     0.0000 
   C   7    2.4773     2.1835     1.4287     2.1890     1.4384     0.8281 
   C   8    2.9827     2.8657     2.1895     2.4864     1.6626     1.4390 
   C   9    2.8657     2.9842     2.4846     2.1930     1.4390     1.6626 
   C  10    2.1855     2.4824     2.1925     1.4329     0.8304     1.4424 
   N  11    2.9765     2.4751     1.6499     2.8632     2.1918     1.4308 
   C  12    3.7771     3.2951     2.4699     3.5960     2.8612     2.1794 
   C  13    4.3593     3.7731     2.9670     4.2834     3.5963     2.8511 
   C  14    5.1377     4.5775     3.7647     5.0073     4.2793     3.5817 
   C  15    5.3958     4.9343     4.1091     5.1421     4.3584     3.7671 
   C  16    4.9373     4.5791     3.7658     4.5853     3.7748     3.2882 
   C  17    4.1146     3.7689     2.9623     3.7747     2.9712     2.4655 
   N  18    6.2142     5.7590     4.9338     5.9389     5.1445     4.5797 
   C  19    6.5859     6.2132     5.3941     6.2186     5.4018     4.9368 
   O  20    7.4106     7.0330     6.2125     7.0386     6.2202     5.7615 
   O  21    6.2151     5.9348     5.1373     5.7655     4.9417     4.5811 
   C  22    7.8559     7.5460     6.7372     7.4151     6.5913     6.2156 
   C  23    8.6774     8.3570     7.5450     8.2397     7.4159     7.0353 
   C  24    7.5478     7.3185     6.5334     7.0394     6.2199     5.9371 
   C  25    8.3522     8.1043     7.3114     7.8529     7.0325     6.7338 

              C   7      C   8      C   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8321     0.0000 
   C   9    1.4407     0.8328     0.0000 
   C  10    1.6655     1.4447     0.8344     0.0000 
   N  11    0.8247     1.4343     2.1941     2.4902     0.0000 
   C  12    1.4228     1.6471     2.4798     2.9842     0.8200     0.0000 
   C  13    2.1733     2.4681     3.3009     3.7867     1.4202     0.8211 
   C  14    2.8409     2.9591     3.7737     4.3642     2.1663     1.4181 
   C  15    2.9582     2.8409     3.5882     4.2856     2.4592     1.6392 
   C  16    2.4600     2.1661     2.8512     3.5962     2.1686     1.4187 
   C  17    1.6374     1.4167     2.1809     2.8613     1.4182     0.8187 
   N  18    3.7639     3.5776     4.2770     5.0160     3.2839     2.4639 
   C  19    4.1086     3.7604     4.3530     5.1482     3.7653     2.9638 
   O  20    4.9334     4.5727     5.1387     5.9445     4.5776     3.7694 
   O  21    3.7653     3.2791     3.7665     4.5883     3.5825     2.8483 
   C  22    5.3937     4.9287     5.3947     6.2227     5.1370     4.3546 
   C  23    6.2119     5.7532     6.2128     7.0423     5.9334     5.1406 
   C  24    5.1370     4.5721     4.9337     5.7681     5.0046     4.2768 
   C  25    5.9271     5.3811     5.7505     6.5849     5.7551     5.0027 

              C  13      C  14      C  15      C  16      C  17      N  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8164     0.0000 
   C  15    1.4188     0.8205     0.0000 
   C  16    1.6392     1.4204     0.8210     0.0000 
   C  17    1.4221     1.6420     1.4243     0.8226     0.0000 
   N  18    2.1721     1.4253     0.8247     1.4258     2.1782     0.0000 
   C  19    2.8472     2.1783     1.4284     1.6486     2.4713     0.8247 
   O  20    3.5850     2.8538     2.1820     2.4733     3.2960     1.4285 
   O  21    2.9648     2.4699     1.6494     1.4296     2.1803     1.4285 
   C  22    4.2757     3.5914     2.8569     2.9737     3.7772     2.1821 
   C  23    5.0066     4.2821     3.5947     3.7791     4.5894     2.8568 
   C  24    4.3549     3.7754     2.9735     2.8581     3.5935     2.4742 
   C  25    5.0036     4.3579     3.5917     3.5905     4.3566     2.9720 

              C  19      O  20      O  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    0.8247     0.0000 
   O  21    0.8248     1.4285     0.0000 
   C  22    1.4285     0.8247     1.6495     0.0000 
   C  23    2.1819     1.4283     2.4741     0.8246     0.0000 
   C  24    1.6495     1.4284     1.4285     0.8247     1.4284     0.0000 
   C  25    2.1796     1.6501     2.1763     0.8254     0.8333     0.8168 

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



ATOMIC CHARGES
   C   1    0.0203350037
   C   2    0.0984766663
   N   3   -0.2470896699
   C   4   -0.0014651777
   C   5   -0.0072418075
   C   6    0.0707879538
   C   7    0.1122210529
   C   8    0.0237848458
   C   9    0.0065480320
   C  10    0.0276537932
   N  11   -0.2149024274
   C  12    0.0732651115
   C  13    0.0191572458
   C  14    0.0232094893
   C  15    0.0988038448
   C  16    0.0232094893
   C  17    0.0191572458
   N  18   -0.1704978590
   C  19    0.4208490749
   O  20   -0.4407976489
   O  21   -0.2245679083
   C  22    0.1378771122
   C  23    0.0437421792
   C  24    0.0437421792
   C  25    0.0437421792


BOND ANGLES
   2    1    4  Car  Car  Car    120.189
   1    2    3  Car  Car  Nar    119.924
   2    3    6  Car  Nar  Car    120.025
   1    4    5  Car  Car  Car    120.127
   4    5    6  Car  Car  Car    119.685
   4    5   10  Car  Car   C3    120.043
   6    5   10  Car  Car   C3    120.272
   3    6    5  Nar  Car  Car    120.050
   3    6    7  Nar  Car   C3    119.950
   5    6    7  Car  Car   C3    120.000
   6    7    8  Car   C3   C3    120.161
   6    7   11  Car   C3   N3    119.922
   8    7   11   C3   C3   N3    119.917
   7    8    9   C3   C3   C3    119.839
   8    9   10   C3   C3   C3    120.115
   5   10    9  Car   C3   C3    119.613
   7   11   12   C3   N3   C3    119.785
  11   12   13   N3   C3   C3    119.861
  11   12   17   N3   C3   C3    119.866
  13   12   17   C3   C3   C3    120.272
  12   13   14   C3   C3   C3    119.995
  13   14   15   C3   C3   C3    120.166
  14   15   16   C3   C3   C3    119.832
  14   15   18   C3   C3  Nam    120.079
  16   15   18   C3   C3  Nam    120.089
  15   16   17   C3   C3   C3    120.123
  12   17   16   C3   C3   C3    119.612
  15   18   19   C3  Nam   C2    119.999
  18   19   20  Nam   C2   O3    120.009
  18   19   21  Nam   C2   O2    119.995
  20   19   21   O3   C2   O2    119.996
  19   20   22   C2   O3   C3    120.009
  20   22   23   O3   C3   C3    119.996
  20   22   24   O3   C3   C3    119.995
  20   22   25   O3   C3   C3    179.337
  23   22   24   C3   C3   C3    120.009
  23   22   25   C3   C3   C3     60.667
  24   22   25   C3   C3   C3     59.342


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


CHIRAL ATOMS
  19   20   22   25      0.026
  19   20   22   25      0.026
  19   20   22   25      0.026