1-{4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]-1'-yl}ethan-1-one

• ChemBase ID: 189266
• Molecular Formular: C19H27NO
• Molecular Mass: 285.42378
• Monoisotopic Mass: 285.20926449
• SMILES: N1(c2c(C(CC31CCCCC3)C)ccc(c2C)C)C(=O)C
• Canonical SMILES: CC(=O)N1c2c(ccc(c2C)C)C(CC21CCCCC2)C
• InChI: InChI=1S/C19H27NO/c1-13-8-9-17-14(2)12-19(10-6-5-7-11-19)20(16(4)21)18(17)15(13)3/h8-9,14H,5-7,10-12H2,1-4H3
• InChIKey: MELLTYNQRFFHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]-1'-yl}ethan-1-one
• IUPAC Traditional name: 1-{4',7',8'-trimethyl-3',4'-dihydrospiro[cyclohexane-1,2'-quinoline]-1'-yl}ethanone

Database IDs

• PubChem SID: 164245176
• PubChem CID: 4358363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5963807
• LogD (pH = 7.4): 4.5963807
• Log P: 4.5963807
• Molar Refractivity: 87.4823 cm^3
• Polarizability: 33.867775 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds