ChemDB: Chemical Search
Download
Chemical ID: 5999126
Chemical ID:
5999126
Name [?]:
N-allyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]dec-3-yl]-acetamide
SMILES [?]:
CC(CC(=O)N1CCC2(CC1)C(=O)N(CN2c3ccccc3)CC(=O)NCC=C)CC(C)(C)C
InChi [?]:
InChI=1/C27H40N4O3/c1-6-14-28-23(32)19-30-20-31(22-10-8-7-9-11-22)27(25(30)34)12-15-29(16-13-27)24(33)17-21(2)18-26(3,4)5/h6-11,21H,1,12-20H2,2-5H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:29,1,32,33,34,28,20,19,21,18,22,8,10,27,7,11,3,30,23,15,2,17,24,4,12,31,9,26,6,14,16,25,5,13/E:(3,4,5)(8,9)(10,11)(12,13)(15,16)/rA:34cCCCCONCCCCCCONCNCCCCCCCCONCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s9s15;s16;s17;d18;s19;d20;d17s21;s14;s23;d24;s24;s26;s27;d28;s2;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H40N4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.1249 |
Area: | 727.681 |
Solvation: | -5.06712 |
Coulombic: | -63.1167 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 468.632 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.78 |
LogP (Chemaxon): | 3.51 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|