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Chemical ID: 5998242
Chemical ID:
5998242
Name [?]:
1-phenyl-8-(3-phenylprop-2-enoyl)-3-(1-piperidylcarbonylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES [?]:
c1ccc(cc1)C=CC(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)N5CCCCC5
InChi [?]:
InChI=1/C29H34N4O3/c34-26(15-14-24-10-4-1-5-11-24)31-20-16-29(17-21-31)28(36)32(22-27(35)30-18-8-3-9-19-30)23-33(29)25-12-6-2-7-13-25/h1-2,4-7,10-15H,3,8-9,16-23H2
InChi Info:
AuxInfo=1/0/N:1,25,34,2,6,24,26,33,35,3,5,23,27,7,8,13,15,32,36,12,16,28,20,4,22,9,29,17,14,31,11,19,21,10,30,18/E:(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/rA:36cCCCCCCCCCONCCCCCCONCNCCCCCCCCONCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;s14s20;s21;s22;d23;s24;d25;d22s26;s19;s28;d29;s29;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1757 |
Area: | 710.488 |
Solvation: | -5.58654 |
Coulombic: | -58.0894 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 486.605 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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