N-(3,5-dimethylphenyl)-6-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 556233
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC2(C(C2)C(=O)Nc2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cn(C)c2c(c1=O)cccc2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H29N3O3/c1-17-12-18(2)14-19(13-17)28-25(32)22-15-27(22)8-10-30(11-9-27)26(33)21-16-29(3)23-7-5-4-6-20(23)24(21)31/h4-7,12-14,16,22H,8-11,15H2,1-3H3,(H,28,32)
• InChIKey: VBPHSUXLNMATDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-6-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-6-(1-methyl-4-oxoquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,5-dimethylphenyl)-6-[(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6711063
• LogD (pH = 7.4): 3.6711104
• Log P: 3.6711106
• Molar Refractivity: 130.9065 cm^3
• Polarizability: 48.55545 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -7.17
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3