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2'-(tert-butyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
2'-(tert-butyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
ID: BP-11978
Supplier:BroadPharm

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SMILES:c12c(cn(n1)C(C)(C)C)OC1(CC2=O)CCNCC1	
FORMULA: C14H21N3O2
MASS: 263.3354
EXACT MASS: 263.1633769
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    0.6009     0.9727     0.0000 
   N   4    0.9724     0.9724     0.6025     0.0000 
   C   5    0.9693     0.5996     0.9708     0.5991     0.0000 
   C   6    0.6010     1.0398     1.0975     1.5654     1.5380     0.0000 
   O   7    1.0398     0.6010     1.5409     1.5654     1.0979     1.2000 
   C   8    1.1985     1.0375     1.7908     1.9853     1.6188     1.0378 
   C   9    1.0375     1.1985     1.6193     1.9853     1.7890     0.5975 
   C  10    1.5542     1.5542     1.0714     0.6000     1.0695     2.1320 
   O  11    1.0398     1.5878     1.3036     1.8789     2.0063     0.6000 
   N  12    2.4006     2.1639     2.9913     3.1360     2.6826     2.1629 
   C  13    1.5863     1.1985     2.1242     2.1590     1.6615     1.5865 
   C  14    1.5869     1.5869     2.1843     2.4833     2.1834     1.1985 
   C  15    2.1639     2.0791     2.7645     3.0190     2.6563     1.7995 
   C  16    2.1629     1.7995     2.7168     2.7580     2.2466     2.0776 
   C  17    1.8343     1.9974     1.2504     1.0363     1.6034     2.3430 
   C  18    1.9956     1.8337     1.6033     1.0342     1.2504     2.5943 
   C  19    2.1420     2.1420     1.6249     1.1959     1.6236     2.7090 

              O   7      C   8      C   9      C  10      O  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.5975     0.0000 
   C   9    1.0378     0.6000     0.0000 
   C  10    2.1320     2.5800     2.5800     0.0000 
   O  11    1.8000     1.5865     1.0378     2.3718     0.0000 
   N  12    1.5869     1.2021     1.5890     3.7148     2.6150     0.0000 
   C  13    0.5975     0.6000     1.2000     2.7160     2.1626     1.0416 
   C  14    1.1985     0.6010     0.6010     3.0833     1.5863     1.0398 
   C  15    1.5869     1.0416     1.2021     3.6166     2.1629     0.6000 
   C  16    1.1985     1.0398     1.5878     3.3086     2.6147     0.6010 
   C  17    2.5961     2.9739     2.8669     0.5991     2.4382     4.1508 
   C  18    2.3432     2.8666     2.9728     0.5953     2.9035     3.9188 
   C  19    2.7090     3.1726     3.1726     0.5959     2.9015     4.2953 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0398     0.0000 
   C  15    1.2021     0.6010     0.0000 
   C  16    0.6010     1.2000     1.0398     0.0000 
   C  17    3.1921     3.4191     3.9855     3.7922     0.0000 
   C  18    2.8840     3.4185     3.9060     3.4476     1.0375     0.0000 
   C  19    3.2841     3.6792     4.2107     3.8699     0.6011     0.5974 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.1707650485
   C   2    0.1788508715
   N   3   -0.1632347578
   N   4   -0.2499120610
   C   5    0.1333584798
   C   6    0.1987624443
   O   7   -0.4788039663
   C   8    0.1433171838
   C   9    0.1108985304
   C  10    0.0868139169
   O  11   -0.2894396181
   N  12   -0.2178021922
   C  13    0.0592862160
   C  14    0.0592862160
   C  15    0.0922959798
   C  16    0.0922959798
   C  17    0.0244205762
   C  18    0.0244205762
   C  19    0.0244205762


BOND ANGLES
   2    1    3  Car  Car  Nar    108.182
   2    1    6  Car  Car   C2    119.944
   3    1    6  Nar  Car   C2    131.875
   1    2    5  Car  Car  Car    107.800
   1    2    7  Car  Car   O3    119.944
   5    2    7  Car  Car   O3    132.256
   1    3    4  Car  Nar  Nar    107.811
   3    4   10  Nar  Nar   C3    125.993
   3    4    5  Nar  Nar  Car    107.778
   5    4   10  Car  Nar   C3    126.229
   2    5    4  Car  Car  Nar    108.429
   1    6    9  Car   C2   C3    119.917
   1    6   11  Car   C2   O2    119.944
   9    6   11   C3   C2   O2    120.140
   2    7    8  Car   O3   C3    119.917
   9    8   13   C3   C3   C3    179.974
   9    8   14   C3   C3   C3     60.056
   7    8    9   O3   C3   C3    120.140
  13    8   14   C3   C3   C3    119.944
   7    8   13   O3   C3   C3     59.860
   7    8   14   O3   C3   C3    179.804
   6    9    8   C2   C3   C3    120.140
   4   10   17  Nar   C3   C3    119.599
   4   10   18  Nar   C3   C3    119.803
   4   10   19  Nar   C3   C3    179.974
  17   10   18   C3   C3   C3    120.598
  17   10   19   C3   C3   C3     60.401
  18   10   19   C3   C3   C3     60.197
  15   12   16   C3   N3   C3    119.944
   8   13   16   C3   C3   C3    119.944
   8   14   15   C3   C3   C3    120.113
  12   15   14   N3   C3   C3    119.944
  12   16   13   N3   C3   C3    120.113


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    6    179.974
   7    2    1    3    179.974
   7    2    1    6      0.026
   4    3    1    2      0.026
   4    3    1    6    179.974
  10    4    3    1    179.974
   5    4    3    1      0.026
   4    5    2    1      0.026
   4    5    2    7    179.974
   9    6    1    2      0.026
   9    6    1    3    179.974
  11    6    1    2    179.974
  11    6    1    3      0.026
   8    7    2    1      0.026
   8    7    2    5    179.974
  13    8    9    6    180.000
  14    8    9    6    179.974
   7    8    9    6      0.026
   8    9    6    1      0.026
   8    9    6   11    179.974
  17   10    4    3      0.026
  17   10    4    5    179.974
  18   10    4    3    179.974
  18   10    4    5      0.026
  19   10    4    3    180.000
  19   10    4    5    180.000
  15   12   16   13      0.026
  16   13    8    9    180.000
  16   13    8   14      0.026
  16   13    8    7    179.974
  15   14    8    9    179.974
  15   14    8   13      0.026
  15   14    8    7      0.026
  12   15   14    8      0.026
  12   16   13    8      0.026
   3    4    5    2      0.026
  10    4    5    2    179.974
   2    7    8    9      0.026
   2    7    8   13    179.974
   2    7    8   14    179.974
  16   12   15   14      0.026