
 spiropiperidine analogue, 70

 74 78  0  0  0  0  0  0  0  0999 V2000
    7.2441   -1.0051    5.9013 C   0  0  0  0  0
    8.2059   -0.7660    4.7473 C   0  0  0  0  0
    9.0336    0.5006    4.9714 C   0  0  0  0  0
   10.0942    0.7289    3.8912 C   0  0  0  0  0
    9.4904    0.9499    2.5746 N   0  0  0  0  0
   10.5269    1.2824    1.5913 C   0  0  0  0  0
    9.9296    1.5210    0.1933 C   0  0  0  0  0
   10.9431    1.9098   -0.7713 N   0  0  0  0  0
   11.7014    0.9464   -1.4943 C   0  0  0  0  0
   12.7811    1.6994   -2.1227 N   0  0  0  0  0
   12.6867    3.1559   -1.7840 C   0  0  0  0  0
   11.5214    3.1568   -0.7685 C   0  0  0  0  0
   11.1404    4.0762   -0.0606 O   0  0  0  0  0
   12.2737    4.0176   -2.9897 C   0  0  0  0  0
   13.1352    5.2823   -3.1010 C   0  0  0  0  0
   13.2500    6.0402   -1.8499 N   0  0  0  0  0
   13.8209    5.2026   -0.7750 C   0  0  0  0  0
   13.9325    3.6913   -1.0689 C   0  0  0  0  0
   12.0091    6.7745   -1.4738 C   0  0  0  0  0
   11.5740    7.8171   -2.5337 C   0  0  0  0  0
   12.5650    8.9774   -2.7091 C   0  0  0  0  0
   13.4361    9.2711   -1.4807 C   0  0  0  0  0
   12.7902    8.8243   -0.1970 C   0  0  0  0  0
   12.1166    7.5876   -0.1805 C   0  0  0  0  0
   11.4894    7.1646    1.0019 C   0  0  0  0  0
   11.5588    7.9476    2.1518 C   0  0  0  0  0
   12.2444    9.1598    2.1405 C   0  0  0  0  0
   12.8639    9.5971    0.9683 C   0  0  0  0  0
   10.7829    7.4170    3.5941 Cl  0  0  0  0  0
   13.6214    1.0570   -3.0150 C   0  0  0  0  0
   14.5683    1.7283   -3.7999 C   0  0  0  0  0
   15.3912    1.0645   -4.7231 C   0  0  0  0  0
   15.2955   -0.3114   -4.8881 C   0  0  0  0  0
   14.3863   -1.0188   -4.1190 C   0  0  0  0  0
   13.5725   -0.3413   -3.1998 C   0  0  0  0  0
    6.6625   -1.9159    5.7282 H   0  0  0  0  0
    6.5452   -0.1696    6.0087 H   0  0  0  0  0
    7.7862   -1.1230    6.8450 H   0  0  0  0  0
    7.6323   -0.6868    3.8171 H   0  0  0  0  0
    8.8699   -1.6324    4.6486 H   0  0  0  0  0
    9.5435    0.4307    5.9404 H   0  0  0  0  0
    8.3691    1.3721    5.0295 H   0  0  0  0  0
   10.7652   -0.1374    3.8532 H   0  0  0  0  0
   10.6925    1.6018    4.1808 H   0  0  0  0  0
    8.8343    1.7309    2.6404 H   0  0  0  0  0
   11.2568    0.4661    1.5307 H   0  0  0  0  0
   11.0692    2.1796    1.9143 H   0  0  0  0  0
    9.1961    2.3351    0.2482 H   0  0  0  0  0
    9.4143    0.6295   -0.1804 H   0  0  0  0  0
   12.0935    0.2050   -0.7900 H   0  0  0  0  0
   11.0370    0.4766   -2.2275 H   0  0  0  0  0
   12.3585    3.4635   -3.9314 H   0  0  0  0  0
   11.2166    4.3058   -2.9241 H   0  0  0  0  0
   14.1476    5.0078   -3.4237 H   0  0  0  0  0
   12.7698    5.9029   -3.9241 H   0  0  0  0  0
   13.3020    5.3234    0.1789 H   0  0  0  0  0
   14.8358    5.5754   -0.5844 H   0  0  0  0  0
   14.8350    3.5189   -1.6643 H   0  0  0  0  0
   14.0991    3.1565   -0.1242 H   0  0  0  0  0
   11.1763    6.0725   -1.3723 H   0  0  0  0  0
   11.3583    7.3609   -3.5050 H   0  0  0  0  0
   10.6105    8.2445   -2.2160 H   0  0  0  0  0
   11.9893    9.8766   -2.9657 H   0  0  0  0  0
   13.2188    8.7869   -3.5688 H   0  0  0  0  0
   13.6607   10.3441   -1.4513 H   0  0  0  0  0
   14.3984    8.7526   -1.5752 H   0  0  0  0  0
   10.9405    6.2277    1.0237 H   0  0  0  0  0
   12.2938    9.7702    3.0378 H   0  0  0  0  0
   13.3910   10.5479    0.9665 H   0  0  0  0  0
   14.6924    2.8015   -3.7316 H   0  0  0  0  0
   16.1015    1.6306   -5.3187 H   0  0  0  0  0
   15.9266   -0.8273   -5.6060 H   0  0  0  0  0
   14.3020   -2.0964   -4.2249 H   0  0  0  0  0
   12.8900   -0.9639   -2.6265 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 14  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 68  1  0  0  0
 28 69  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
 32 33  2  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 34 35  2  0  0  0
 34 73  1  0  0  0
 35 74  1  0  0  0
M  END

>  <Chemical Name>
spiropiperidine analogue, 70

>  <PubChem CID>
25190627

>  <Formula>
C29H39ClN4O

>  <Molecular Weight>
495.108000

>  <IUPAC Name>
3-[2-(butylamino)ethyl]-8-(7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCNCCN1CN(C2(C1=O)CCN(CC2)C3CCCC4=C3C=C(C=C4)Cl)C5=CC=CC=C5

>  <Isomeric SMILES>
CCCCNCCN1CN(C2(C1=O)CCN(CC2)C3CCCC4=C3C=C(C=C4)Cl)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H39ClN4O/c1-2-3-16-31-17-20-33-22-34(25-9-5-4-6-10-25)29(28(33)35)14-18-32(19-15-29)27-11-7-8-23-12-13-24(30)21-26(23)27/h4-6,9-10,12-13,21,27,31H,2-3,7-8,11,14-20,22H2,1H3

>  <InChI Key>
BEBLFDYTZHKBFQ-UHFFFAOYSA-N

