4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]

• ChemBase ID: 189129
• Molecular Formular: C17H25N
• Molecular Mass: 243.3871
• Monoisotopic Mass: 243.19869981
• SMILES: c12NC3(CC(c1ccc(c2C)C)C)CCCCC3
• Canonical SMILES: CC1CC2(CCCCC2)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C17H25N/c1-12-7-8-15-13(2)11-17(9-5-4-6-10-17)18-16(15)14(12)3/h7-8,13,18H,4-6,9-11H2,1-3H3
• InChIKey: DJMPXOKQNRUHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]
• IUPAC Traditional name: 4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]

Database IDs

• PubChem SID: 164245039
• PubChem CID: 3830112

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.884316
• LogD (pH = 7.4): 4.966231
• Log P: 4.9673824
• Molar Refractivity: 79.6972 cm^3
• Polarizability: 30.081816 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds