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Chemical ID: 6013894
Chemical ID:
6013894
Name [?]:
3-[(4-benzyl-1-piperidyl)carbonylmethyl]-8-(2-methylpropanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES [?]:
CC(C)C(=O)N1CCC2(CC1)C(=O)N(CN2c3ccccc3)CC(=O)N4CCC(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C31H40N4O3/c1-24(2)29(37)33-19-15-31(16-20-33)30(38)34(23-35(31)27-11-7-4-8-12-27)22-28(36)32-17-13-26(14-18-32)21-25-9-5-3-6-10-25/h3-12,24,26H,13-23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,36,20,35,37,19,21,34,38,18,22,28,30,8,10,27,31,7,11,32,23,15,2,33,29,17,24,4,12,9,26,6,14,16,25,5,13/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:38cCCCCONCCCCCCONCNCCCCCCCCONCCCCCCCCCCCC/rB:s1;s2;s2;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s9s15;s16;s17;d18;s19;d20;d17s21;s14;s23;d24;s24;s26;s27;s28;s29;s26s30;s29;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N4O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5157 |
Area: | 761.428 |
Solvation: | -5.51996 |
Coulombic: | -57.9125 |
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: | 4.09 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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