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

• ChemBase编号: 643176
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1-methyl-4-oxoquinoline-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.808214
• LogD (pH = 7.4): 3.8082187
• Log P: 3.8082187
• 摩尔折射率: 144.9028 cm^3
• 极化性: 55.358383 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -7.0
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5