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2,7-Diaza-spiro[3.5]nonane-2-carbox
2,7-Diaza-spiro[3.5]nonane-2-carbox
ID: BP-11953
CAS:236406-55-6
Supplier:BroadPharm

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SMILES:N1(C(=O)OC(C)(C)C)CC2(C1)CCNCC2	
FORMULA: C12H22N2O2
MASS: 226.3153
EXACT MASS: 226.1681280
INTERATOMIC DISTANCES

              N   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5975     0.0000 
   C   3    0.8500     1.3992     0.0000 
   O   4    1.0375     0.6010     1.8875     0.0000 
   C   5    0.6010     1.1885     0.6010     1.5230     0.0000 
   C   6    0.5981     0.9494     0.5981     1.5219     0.8459     0.0000 
   O   7    1.0342     0.5959     1.6342     1.0363     1.6222     1.0547 
   N   8    2.0500     2.5842     1.2000     3.0875     1.6797     1.6786 
   C   9    1.5870     1.0417     2.4270     0.6011     2.1118     1.9871 
   C  10    1.2607     1.6807     0.5975     2.2477     1.1885     0.7313 
   C  11    1.2624     1.8578     0.6010     2.2486     0.7313     1.1885 
   C  12    1.8247     2.2770     1.0378     2.8350     1.6256     1.3285 
   C  13    1.8259     2.4107     1.0398     2.8357     1.3285     1.6256 
   C  14    2.0750     1.5869     2.9250     1.0375     2.5359     2.5352 
   C  15    1.7976     1.2001     2.5696     1.0363     2.3830     2.0395 
   C  16    2.1589     1.5861     2.9851     1.1965     2.7004     2.5061 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    2.7186     0.0000 
   C   9    1.2001     3.6208     0.0000 
   C  10    1.7093     1.0378     2.7171     0.0000 
   C  11    2.1874     1.0398     2.8300     1.0375     0.0000 
   C  12    2.2982     0.5975     3.3155     0.6000     1.1985     0.0000 
   C  13    2.6730     0.6010     3.4087     1.1985     0.6000     1.0375 
   C  14    1.7975     4.1250     0.5974     3.2661     3.2668     3.8597 
   C  15    1.0417     3.7180     0.5959     2.7348     3.0565     3.3301 
   C  16    1.5869     4.1678     0.5953     3.2260     3.4129     3.8258 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    3.8603     0.0000 
   C  15    3.5990     1.0342     0.0000 
   C  16    3.9847     0.5959     0.5974     0.0000 



ATOMIC CHARGES
   N   1   -0.2459105495
   C   2    0.4046436086
   C   3    0.0396029959
   O   4   -0.4417880792
   C   5    0.0983587139
   C   6    0.0983587139
   O   7   -0.2261970590
   N   8   -0.2180478554
   C   9    0.1378299069
   C  10    0.0221543380
   C  11    0.0221543380
   C  12    0.0888081859
   C  13    0.0888081859
   C  14    0.0437415187
   C  15    0.0437415187
   C  16    0.0437415187


BOND ANGLES
   2    1    5   C2  Nam   C3    165.140
   2    1    6   C2  Nam   C3    105.138
   5    1    6   C3  Nam   C3     89.722
   1    2    4  Nam   C2   O3    119.917
   1    2    7  Nam   C2   O2    120.140
   4    2    7   O3   C2   O2    119.944
   6    3   10   C3   C3   C3     75.417
   6    3   11   C3   C3   C3    164.666
   5    3    6   C3   C3   C3     89.722
  10    3   11   C3   C3   C3    119.917
   5    3   10   C3   C3   C3    165.140
   5    3   11   C3   C3   C3     74.944
   2    4    9   C2   O3   C3    120.118
   1    5    3  Nam   C3   C3     90.000
   1    6    3  Nam   C3   C3     90.555
  12    8   13   C3   N3   C3    119.917
   4    9   14   O3   C3   C3    119.917
   4    9   15   O3   C3   C3    119.939
   4    9   16   O3   C3   C3    179.865
  14    9   15   C3   C3   C3    120.145
  14    9   16   C3   C3   C3     59.948
  15    9   16   C3   C3   C3     60.197
   3   10   12   C3   C3   C3    120.140
   3   11   13   C3   C3   C3    119.944
   8   12   10   N3   C3   C3    120.140
   8   13   11   N3   C3   C3    119.944


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