6-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 643176
• Molecular Formular: C31H35N3O3
• Molecular Mass: 497.6279
• Monoisotopic Mass: 497.267842
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCCC2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cn(C)c2c(c1=O)cccc2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C31H35N3O3/c1-33-20-24(27(35)23-11-5-6-12-26(23)33)29(37)34-17-15-30(16-18-34)19-25(30)28(36)32-21-31(13-7-8-14-31)22-9-3-2-4-10-22/h2-6,9-12,20,25H,7-8,13-19,21H2,1H3,(H,32,36)
• InChIKey: JWRJOYFMYUFNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1-methyl-4-oxoquinoline-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.808214
• LogD (pH = 7.4): 3.8082187
• Log P: 3.8082187
• Molar Refractivity: 144.9028 cm^3
• Polarizability: 55.358383 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -7.0
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5