3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 623827
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C23H28N2O3/c1-24-21-5-3-2-4-19(21)13-20(22(24)27)23(28)25-11-10-18(14-25)12-16-6-8-17(15-26)9-7-16/h6-9,13,18,26H,2-5,10-12,14-15H2,1H3
• InChIKey: KLTUIQKTJJVGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.998782
• LogD (pH = 7.4): 1.9987829
• Log P: 1.9987829
• 摩尔折射率: 111.5803 cm^3
• 极化性: 41.99464 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4