
 spiropiperidine analogue, 18

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.4700   -1.2024   -1.4978 C   0  0  0  0  0
    3.5939   -0.7700   -1.5303 C   0  0  0  0  0
    4.9586   -0.2301   -1.5351 C   0  0  0  0  0
    4.9433    1.1964   -1.7455 N   0  0  0  0  0
    4.8329    1.7591   -3.0504 C   0  0  0  0  0
    4.8340    3.2013   -2.8290 N   0  0  0  0  0
    4.5367    3.5037   -1.3877 C   0  0  0  0  0
    4.7813    2.1164   -0.7348 C   0  0  0  0  0
    4.7740    1.8620    0.4618 O   0  0  0  0  0
    3.0399    3.7908   -1.1432 C   0  0  0  0  0
    2.7041    5.1719   -0.5813 C   0  0  0  0  0
    3.6731    5.7357    0.3650 N   0  0  0  0  0
    4.9927    5.7839   -0.2644 C   0  0  0  0  0
    5.5582    4.4552   -0.7469 C   0  0  0  0  0
    3.6016    5.1207    1.7226 C   0  0  0  0  0
    4.7256    5.5527    2.6768 C   0  0  0  0  0
    5.0717    6.9046    2.8551 C   0  0  0  0  0
    6.0994    7.2744    3.7239 C   0  0  0  0  0
    6.7831    6.3007    4.4469 C   0  0  0  0  0
    6.4387    4.9581    4.3029 C   0  0  0  0  0
    5.4182    4.5851    3.4244 C   0  0  0  0  0
    2.2435    5.3942    2.3975 C   0  0  0  0  0
    1.6616    6.6762    2.3771 C   0  0  0  0  0
    0.4428    6.9245    3.0097 C   0  0  0  0  0
   -0.2160    5.8949    3.6753 C   0  0  0  0  0
    0.3449    4.6190    3.7100 C   0  0  0  0  0
    1.5678    4.3690    3.0793 C   0  0  0  0  0
    4.8095    4.0558   -3.9158 C   0  0  0  0  0
    5.2111    3.6410   -5.2019 C   0  0  0  0  0
    5.2014    4.4962   -6.3150 C   0  0  0  0  0
    4.7866    5.8115   -6.1783 C   0  0  0  0  0
    4.3922    6.2618   -4.9289 C   0  0  0  0  0
    4.4121    5.3934   -3.8269 C   0  0  0  0  0
    1.4756   -1.5781   -1.4465 H   0  0  0  0  0
    5.5629   -0.6948   -2.3215 H   0  0  0  0  0
    5.4394   -0.4399   -0.5738 H   0  0  0  0  0
    5.6955    1.4168   -3.6303 H   0  0  0  0  0
    3.8960    1.4296   -3.5135 H   0  0  0  0  0
    2.4662    3.6474   -2.0684 H   0  0  0  0  0
    2.6211    3.0538   -0.4437 H   0  0  0  0  0
    2.5897    5.8802   -1.4092 H   0  0  0  0  0
    1.6967    5.1327   -0.1494 H   0  0  0  0  0
    5.7357    6.2655    0.3790 H   0  0  0  0  0
    4.9321    6.4789   -1.1090 H   0  0  0  0  0
    6.3799    4.6638   -1.4447 H   0  0  0  0  0
    6.0436    3.9824    0.1170 H   0  0  0  0  0
    3.6921    4.0350    1.5910 H   0  0  0  0  0
    4.5510    7.6767    2.2937 H   0  0  0  0  0
    6.3645    8.3224    3.8331 H   0  0  0  0  0
    7.5820    6.5886    5.1246 H   0  0  0  0  0
    6.9653    4.1988    4.8750 H   0  0  0  0  0
    5.1660    3.5308    3.3259 H   0  0  0  0  0
    2.1616    7.4903    1.8573 H   0  0  0  0  0
    0.0126    7.9219    2.9830 H   0  0  0  0  0
   -1.1641    6.0882    4.1699 H   0  0  0  0  0
   -0.1690    3.8178    4.2346 H   0  0  0  0  0
    1.9921    3.3686    3.1269 H   0  0  0  0  0
    5.5697    2.6322   -5.3818 H   0  0  0  0  0
    5.5260    4.1272   -7.2844 H   0  0  0  0  0
    4.7748    6.4800   -7.0341 H   0  0  0  0  0
    4.0651    7.2902   -4.7976 H   0  0  0  0  0
    4.0835    5.8110   -2.8905 H   0  0  0  0  0
  1  2  3  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7 10  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 22  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
spiropiperidine analogue, 18

>  <PubChem CID>
25190578

>  <Formula>
C29H29N3O

>  <Molecular Weight>
435.571000

>  <IUPAC Name>
8-benzhydryl-1-phenyl-3-prop-2-ynyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C#CCN1CN(C2(C1=O)CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C#CCN1CN(C2(C1=O)CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H29N3O/c1-2-20-31-23-32(26-16-10-5-11-17-26)29(28(31)33)18-21-30(22-19-29)27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h1,3-17,27H,18-23H2

>  <InChI Key>
BCFWMJUOTGHXSO-UHFFFAOYSA-N

