1-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 680950
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C24H26N2O3/c1-17-12-23(28)21-4-2-3-5-22(21)26(17)15-24(29)25-11-10-20(14-25)13-18-6-8-19(16-27)9-7-18/h2-9,12,20,27H,10-11,13-16H2,1H3
• InChIKey: RNAQZFOKKVYNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2-methylquinolin-4-one
• 别名: 1-(2-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 15.005613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.68812
• LogD (pH = 7.4): 2.688121
• Log P: 2.688121
• 摩尔折射率: 116.2973 cm^3
• 极化性: 43.32979 Å^3
• 极化表面积: 60.85 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: 2.76
• LOG S: -4.4
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5