3'-[4-(phenylamino)butyl]-2',3',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-2'-one

• ChemBase ID: 183169
• Molecular Formular: C24H34N2O
• Molecular Mass: 366.53956
• Monoisotopic Mass: 366.26711372
• SMILES: N1C(=O)C(C2(C3=C1CCCC3)CCCCC2)CCCCNc1ccccc1
• Canonical SMILES: O=C1NC2=C(C3(C1CCCCNc1ccccc1)CCCCC3)CCCC2
• InChI: InChI=1S/C24H34N2O/c27-23-21(14-7-10-18-25-19-11-3-1-4-12-19)24(16-8-2-9-17-24)20-13-5-6-15-22(20)26-23/h1,3-4,11-12,21,25H,2,5-10,13-18H2,(H,26,27)
• InChIKey: ABNPNSIEUONACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-[4-(phenylamino)butyl]-2',3',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-2'-one
• IUPAC Traditional name: 3'-[4-(phenylamino)butyl]-1',3',5',6',7',8'-hexahydrospiro[cyclohexane-1,4'-quinoline]-2'-one

Database IDs

• PubChem SID: 164239079
• PubChem CID: 15669456

CALCULATED PROPERTIES

• Acid pKa: 13.109661
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4866433
• LogD (pH = 7.4): 4.5566936
• Log P: 4.5576653
• Molar Refractivity: 113.6971 cm^3
• Polarizability: 43.423607 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds