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2,7-Diaza-spiro[4.5]decane-7-carboxylic acid tert-butyl ester
2,7-Diaza-spiro[4.5]decane-7-carboxylic acid tert-butyl ester
ID: BP-11798
CAS:236406-61-4
Supplier:BroadPharm

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SMILES:C(=O)(N1CC2(CNCC2)CCC1)OC(C)(C)C	
FORMULA: C13H24N2O2
MASS: 240.3419
EXACT MASS: 240.1837780
INTERATOMIC DISTANCES

              C   1      N   2      O   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6010     0.0000 
   O   3    0.5975     1.0375     0.0000 
   C   4    0.8500     0.6010     1.4353     0.0000 
   C   5    1.4379     1.0398     2.0063     0.6000     0.0000 
   O   6    0.6000     1.0398     1.0378     0.9042     1.4705     0.0000 
   N   7    2.3119     1.9994     2.9047     1.4721     0.9706     2.1587 
   C   8    1.1050     1.6244     0.6004     1.9507     2.5427     1.3233 
   C   9    1.1579     0.5975     1.4338     1.0375     1.1985     1.6373 
   C  10    2.0364     1.6055     2.5996     1.1974     0.5991     2.0413 
   C  11    1.7468     1.2000     2.2375     1.0398     0.6010     1.9419 
   C  12    1.4087     1.2570     2.0056     0.6564     0.6008     1.1914 
   C  13    1.6388     1.0378     2.0052     1.1985     1.0375     2.0064 
   C  14    2.0028     1.8392     2.5981     1.2447     0.9717     1.7223 
   C  15    1.4454     2.0321     1.1084     2.2221     2.8209     1.4139 
   C  16    0.8056     1.4050     0.6693     1.5583     2.1571     0.7804 
   C  17    1.5451     1.9507     0.9510     2.3862     2.9520     1.8821 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.3921     0.0000 
   C   9    2.1429     2.0321     0.0000 
   C  10    0.6007     3.1414     1.6248     0.0000 
   C  11    1.2441     2.8211     1.0378     0.6540     0.0000 
   C  12    0.9677     2.4512     1.6274     0.9691     1.2000     0.0000 
   C  13    1.8350     2.6056     0.6000     1.2510     0.5975     1.6058 
   C  14    0.5974     3.0209     2.1440     0.9701     1.4739     0.5990 
   C  15    3.5721     0.5975     2.5167     3.4137     3.1890     2.6052 
   C  16    2.9248     0.5975     1.9334     2.7505     2.5346     1.9619 
   C  17    3.8555     0.6010     2.2221     3.5411     3.1377     2.9470 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.9980     0.0000 
   C  15    3.0584     3.1240     0.0000 
   C  16    2.4419     2.5027     0.6638     0.0000 
   C  17    2.8209     3.5337     1.0375     1.1960     0.0000 



ATOMIC CHARGES
   C   1    0.4046428377
   N   2   -0.2459777429
   O   3   -0.4417880814
   C   4    0.0980498153
   C   5    0.0359693701
   O   6   -0.2261970625
   N   7   -0.2179926442
   C   8    0.1378299069
   C   9    0.0967242199
   C  10    0.0903038670
   C  11    0.0048460709
   C  12    0.0218456546
   C  13    0.0217205483
   C  14    0.0887986844
   C  15    0.0437415187
   C  16    0.0437415187
   C  17    0.0437415187


BOND ANGLES
   2    1    3  Nam   C2   O3    119.917
   2    1    6  Nam   C2   O2    119.944
   3    1    6   O3   C2   O2    120.140
   1    2    4   C2  Nam   C3     90.000
   1    2    9   C2  Nam   C3    150.083
   4    2    9   C3  Nam   C3    119.917
   1    3    8   C2   O3   C3    134.574
   2    4    5  Nam   C3   C3    119.944
   4    5   10   C3   C3   C3    174.012
   4    5   11   C3   C3   C3    119.944
   4    5   12   C3   C3   C3     66.277
  10    5   11   C3   C3   C3     66.045
  10    5   12   C3   C3   C3    107.735
  11    5   12   C3   C3   C3    173.780
  10    7   14   C3   N3   C3    108.133
   3    8   15   O3   C3   C3    135.426
   3    8   16   O3   C3   C3     67.937
   3    8   17   O3   C3   C3    104.657
  15    8   16   C3   C3   C3     67.489
  15    8   17   C3   C3   C3    119.917
  16    8   17   C3   C3   C3    172.594
   2    9   13  Nam   C3   C3    120.140
   5   10    7   C3   C3   N3    108.000
   5   11   13   C3   C3   C3    119.917
   5   12   14   C3   C3   C3    108.171
   9   13   11   C3   C3   C3    120.140
   7   14   12   N3   C3   C3    107.961


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    6      0.026
   9    2    1    3      0.026
   9    2    1    6    179.974
   8    3    1    2    179.974
   8    3    1    6      0.026
   5    4    2    1    179.974
   5    4    2    9      0.026
  10    5    4    2    179.974
  11    5    4    2      0.026
  12    5    4    2    179.974
  14    7   10    5      0.026
  15    8    3    1      0.026
  16    8    3    1      0.026
  17    8    3    1    179.974
  13    9    2    1    179.974
  13    9    2    4      0.026
   7   10    5    4      0.026
   7   10    5   11    179.974
   7   10    5   12      0.026
  13   11    5    4      0.026
  13   11    5   10    179.974
  13   11    5   12    179.974
  14   12    5    4    179.974
  14   12    5   10      0.026
  14   12    5   11      0.026
  11   13    9    2      0.026
   7   14   12    5      0.026
   9   13   11    5      0.026
  10    7   14   12      0.026


CHIRAL ATOMS
  10    7   14   12      0.026