
 spiropiperidine analogue, 11

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.4050   -0.6669    0.5450 C   0  0  0  0  0
    3.1420   -0.1388   -0.1119 C   0  0  0  0  0
    3.2796    1.2335   -0.5513 N   0  0  0  0  0
    3.8330    1.5706   -1.8239 C   0  0  0  0  0
    3.8840    3.0250   -1.8414 N   0  0  0  0  0
    3.2704    3.5980   -0.6011 C   0  0  0  0  0
    3.0481    2.3291    0.2548 C   0  0  0  0  0
    2.6808    2.2799    1.4216 O   0  0  0  0  0
    1.8517    4.1406   -0.8794 C   0  0  0  0  0
    1.5753    5.5317   -0.3234 C   0  0  0  0  0
    2.2742    5.7419    0.9391 N   0  0  0  0  0
    3.7136    5.8039    0.6904 C   0  0  0  0  0
    4.2704    4.4807    0.1702 C   0  0  0  0  0
    1.7836    6.8947    1.7518 C   0  0  0  0  0
    2.0536    8.2729    1.1273 C   0  0  0  0  0
    3.0097    9.1230    1.7121 C   0  0  0  0  0
    3.2724   10.3844    1.1743 C   0  0  0  0  0
    2.5901   10.8148    0.0391 C   0  0  0  0  0
    1.6358    9.9911   -0.5513 C   0  0  0  0  0
    1.3623    8.7352   -0.0062 C   0  0  0  0  0
    0.3610    6.6940    2.3139 C   0  0  0  0  0
   -0.4984    7.7746    2.5870 C   0  0  0  0  0
   -1.7631    7.5728    3.1475 C   0  0  0  0  0
   -2.1863    6.2881    3.4719 C   0  0  0  0  0
   -1.3412    5.2058    3.2468 C   0  0  0  0  0
   -0.0778    5.4073    2.6837 C   0  0  0  0  0
    4.2303    3.7084   -2.9929 C   0  0  0  0  0
    4.1027    5.1003   -3.1159 C   0  0  0  0  0
    4.4266    5.7876   -4.2944 C   0  0  0  0  0
    4.9120    5.0958   -5.3946 C   0  0  0  0  0
    5.0808    3.7219   -5.3062 C   0  0  0  0  0
    4.7476    3.0465   -4.1233 C   0  0  0  0  0
    4.2549   -1.6982    0.8784 H   0  0  0  0  0
    4.6779   -0.0617    1.4156 H   0  0  0  0  0
    5.2488   -0.6513   -0.1518 H   0  0  0  0  0
    2.3192   -0.1875    0.6104 H   0  0  0  0  0
    2.8655   -0.7547   -0.9746 H   0  0  0  0  0
    4.8336    1.1330   -1.9027 H   0  0  0  0  0
    3.1715    1.1722   -2.6010 H   0  0  0  0  0
    1.6307    4.1524   -1.9542 H   0  0  0  0  0
    1.0959    3.4629   -0.4562 H   0  0  0  0  0
    1.8687    6.2745   -1.0728 H   0  0  0  0  0
    0.4898    5.6251   -0.2056 H   0  0  0  0  0
    4.2556    6.0509    1.6125 H   0  0  0  0  0
    3.9546    6.5995   -0.0265 H   0  0  0  0  0
    5.1544    4.7046   -0.4404 H   0  0  0  0  0
    4.6738    3.9293    1.0315 H   0  0  0  0  0
    2.3830    6.8612    2.6753 H   0  0  0  0  0
    3.5527    8.8091    2.6011 H   0  0  0  0  0
    4.0088   11.0319    1.6438 H   0  0  0  0  0
    2.7968   11.7956   -0.3808 H   0  0  0  0  0
    1.0959   10.3278   -1.4319 H   0  0  0  0  0
    0.5893    8.1236   -0.4660 H   0  0  0  0  0
   -0.1957    8.7982    2.3767 H   0  0  0  0  0
   -2.4111    8.4244    3.3389 H   0  0  0  0  0
   -3.1668    6.1326    3.9122 H   0  0  0  0  0
   -1.6573    4.2016    3.5160 H   0  0  0  0  0
    0.5732    4.5450    2.5371 H   0  0  0  0  0
    3.7372    5.7004   -2.2921 H   0  0  0  0  0
    4.2957    6.8658   -4.3426 H   0  0  0  0  0
    5.1625    5.6243   -6.3098 H   0  0  0  0  0
    5.4715    3.1666   -6.1547 H   0  0  0  0  0
    4.9120    1.9729   -4.1170 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  9  1  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
spiropiperidine analogue, 11

>  <PubChem CID>
25190572

>  <Formula>
C28H31N3O

>  <Molecular Weight>
425.576000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C28H31N3O/c1-2-29-22-31(25-16-10-5-11-17-25)28(27(29)32)18-20-30(21-19-28)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26H,2,18-22H2,1H3

>  <InChI Key>
AJCMEBINTIHGEB-UHFFFAOYSA-N

