ChemDB: Chemical Search
Download
Chemical ID: 5173679
Chemical ID:
5173679
Name [?]:
8-hept-6-ynyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES [?]:
C#CCCCCCN1CCC2(CC1)C(=O)NCN2c3ccccc3
InChi [?]:
InChI=1/C20H27N3O/c1-2-3-4-5-9-14-22-15-12-20(13-16-22)19(24)21-17-23(20)18-10-7-6-8-11-18/h1,6-8,10-11H,3-5,9,12-17H2,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,22,21,23,6,20,24,10,12,7,9,13,17,19,14,11,16,8,18,15/E:(7,8)(10,11)(12,13)(15,16)/rA:24cCCCCCCCNCCCCCCONCNCCCCCC/rB:t1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s11s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4745 |
Area: | 548.518 |
Solvation: | -3.23846 |
Coulombic: | -36.1737 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.1 |
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 |
---|