
 spiropiperidine analogue, 39

 78 83  0  0  0  0  0  0  0  0999 V2000
   -3.0446   -3.4453   -2.1238 C   0  0  0  0  0
   -2.3537   -4.7039   -1.6090 C   0  0  0  0  0
   -0.8691   -4.4517   -1.3291 C   0  0  0  0  0
   -0.6152   -3.3102   -0.4338 N   0  0  0  0  0
   -1.2614   -2.0989   -0.9590 C   0  0  0  0  0
   -2.7622   -2.2546   -1.2137 C   0  0  0  0  0
   -0.9579   -3.6272    0.9660 C   0  0  0  0  0
   -0.4164   -2.6032    1.9834 C   0  0  0  0  0
   -0.7557   -2.9474    3.3563 N   0  0  0  0  0
   -1.9844   -2.5389    3.9459 C   0  0  0  0  0
   -2.0001   -3.1457    5.2718 N   0  0  0  0  0
   -0.6790   -3.8059    5.5689 C   0  0  0  0  0
    0.0341   -3.7030    4.1921 C   0  0  0  0  0
    1.1202   -4.1784    3.8888 O   0  0  0  0  0
   -0.7762   -5.3065    5.8787 C   0  0  0  0  0
   -0.4203   -5.7400    7.3054 C   0  0  0  0  0
    0.6768   -4.9796    7.9387 N   0  0  0  0  0
    0.2923   -3.5513    7.9340 C   0  0  0  0  0
    0.1823   -2.9782    6.5296 C   0  0  0  0  0
    0.8843   -5.4459    9.3696 C   0  0  0  0  0
    1.1330   -6.9634    9.5222 C   0  0  0  0  0
    1.8689   -7.6777    8.5510 C   0  0  0  0  0
    2.1071   -9.0482    8.6759 C   0  0  0  0  0
    1.6374   -9.7360    9.7886 C   0  0  0  0  0
    0.9344   -9.0504   10.7776 C   0  0  0  0  0
    0.6854   -7.6787   10.6526 C   0  0  0  0  0
   -0.1869   -6.9339   11.9447 Cl  0  0  0  0  0
    1.9949   -4.6648   10.0992 C   0  0  0  0  0
    3.3496   -4.8914    9.7718 C   0  0  0  0  0
    4.3860   -4.2490   10.4522 C   0  0  0  0  0
    4.0965   -3.3366   11.4601 C   0  0  0  0  0
    2.7688   -3.0634   11.7774 C   0  0  0  0  0
    1.7250   -3.7187   11.1088 C   0  0  0  0  0
    0.1184   -3.2690   11.5694 Cl  0  0  0  0  0
   -3.0250   -2.8272    6.1448 C   0  0  0  0  0
   -3.9503   -1.7963    5.8806 C   0  0  0  0  0
   -5.0004   -1.4718    6.7541 C   0  0  0  0  0
   -5.1757   -2.1856    7.9281 C   0  0  0  0  0
   -4.3009   -3.2200    8.2168 C   0  0  0  0  0
   -3.2541   -3.5241    7.3336 C   0  0  0  0  0
   -2.6831   -3.2213   -3.1352 H   0  0  0  0  0
   -4.1245   -3.6127   -2.2004 H   0  0  0  0  0
   -2.4559   -5.5048   -2.3502 H   0  0  0  0  0
   -2.8547   -5.0522   -0.6981 H   0  0  0  0  0
   -0.4068   -5.3623   -0.9292 H   0  0  0  0  0
   -0.3566   -4.2620   -2.2817 H   0  0  0  0  0
   -1.0843   -1.2385   -0.3061 H   0  0  0  0  0
   -0.7709   -1.8352   -1.9061 H   0  0  0  0  0
   -3.2972   -2.3782   -0.2649 H   0  0  0  0  0
   -3.1523   -1.3410   -1.6769 H   0  0  0  0  0
   -0.5178   -4.5987    1.2277 H   0  0  0  0  0
   -2.0399   -3.7413    1.0983 H   0  0  0  0  0
   -0.8067   -1.5992    1.7984 H   0  0  0  0  0
    0.6762   -2.5578    1.9009 H   0  0  0  0  0
   -1.9753   -1.4445    3.9855 H   0  0  0  0  0
   -2.8179   -2.8997    3.3340 H   0  0  0  0  0
   -1.7770   -5.6855    5.6339 H   0  0  0  0  0
   -0.1014   -5.8691    5.2186 H   0  0  0  0  0
   -1.3065   -5.7293    7.9456 H   0  0  0  0  0
   -0.1597   -6.7999    7.2247 H   0  0  0  0  0
    1.0536   -2.9466    8.4385 H   0  0  0  0  0
   -0.6443   -3.3922    8.4803 H   0  0  0  0  0
   -0.1888   -1.9468    6.5956 H   0  0  0  0  0
    1.2073   -2.8869    6.1429 H   0  0  0  0  0
   -0.0747   -5.2552    9.8617 H   0  0  0  0  0
    2.2495   -7.1608    7.6697 H   0  0  0  0  0
    2.6603   -9.5748    7.9013 H   0  0  0  0  0
    1.8219  -10.8022    9.8900 H   0  0  0  0  0
    0.5816   -9.5943   11.6513 H   0  0  0  0  0
    3.6131   -5.5875    8.9787 H   0  0  0  0  0
    5.4194   -4.4650   10.1928 H   0  0  0  0  0
    4.9000   -2.8335   11.9894 H   0  0  0  0  0
    2.5489   -2.3337   12.5535 H   0  0  0  0  0
   -3.8789   -1.1889    4.9833 H   0  0  0  0  0
   -5.6779   -0.6584    6.5069 H   0  0  0  0  0
   -5.9877   -1.9451    8.6073 H   0  0  0  0  0
   -4.4279   -3.8058    9.1234 H   0  0  0  0  0
   -2.6405   -4.3628    7.6037 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 15  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 18 62  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 65  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 24  2  0  0  0
 23 67  1  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 25 26  2  0  0  0
 25 69  1  0  0  0
 26 27  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 30 31  2  0  0  0
 30 71  1  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 32 33  2  0  0  0
 32 73  1  0  0  0
 33 34  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 74  1  0  0  0
 37 38  2  0  0  0
 37 75  1  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 39 40  2  0  0  0
 39 77  1  0  0  0
 40 78  1  0  0  0
M  END

>  <Chemical Name>
spiropiperidine analogue, 39

>  <PubChem CID>
25190597

>  <Formula>
C33H38Cl2N4O

>  <Molecular Weight>
577.594000

>  <IUPAC Name>
8-[bis(2-chlorophenyl)methyl]-1-phenyl-3-(2-piperidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(CC1)CCN2CN(C3(C2=O)CCN(CC3)C(C4=CC=CC=C4Cl)C5=CC=CC=C5Cl)C6=CC=CC=C6

>  <Isomeric SMILES>
C1CCN(CC1)CCN2CN(C3(C2=O)CCN(CC3)C(C4=CC=CC=C4Cl)C5=CC=CC=C5Cl)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C33H38Cl2N4O/c34-29-15-7-5-13-27(29)31(28-14-6-8-16-30(28)35)37-21-17-33(18-22-37)32(40)38(24-23-36-19-9-2-10-20-36)25-39(33)26-11-3-1-4-12-26/h1,3-8,11-16,31H,2,9-10,17-25H2

>  <InChI Key>
AWCUCKNTBFFHCS-UHFFFAOYSA-N

