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Chemical ID: 6010719
Chemical ID:
6010719
Name [?]:
3-[(4-methyl-1-piperidyl)carbonylmethyl]-1-phenyl-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES [?]:
CCC(c1ccccc1)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)N5CCC(CC5)C
InChi [?]:
InChI=1/C31H40N4O3/c1-3-27(25-10-6-4-7-11-25)29(37)33-20-16-31(17-21-33)30(38)34(23-35(31)26-12-8-5-9-13-26)22-28(36)32-18-14-24(2)15-19-32/h4-13,24,27H,3,14-23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,38,2,7,26,6,8,25,27,5,9,24,28,34,36,14,16,33,37,13,17,29,21,35,4,23,3,30,10,18,15,32,12,20,22,31,11,19/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:38cCCCCCCCCCCONCCCCCCONCNCCCCCCCCONCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;s15s21;s22;s23;d24;s25;d26;d23s27;s20;s29;d30;s30;s32;s33;s34;s35;s32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N4O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.101 |
Area: | 734.263 |
Solvation: | -5.25562 |
Coulombic: | -58.6402 |
Bond Count [?]
All: | 42 |
Single: | 33 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 516.674 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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