5-chloro-3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 422481
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C17H17ClN2O3/c1-11-4-2-3-5-14(11)17(23)6-7-20(10-17)16(22)13-8-12(18)9-19-15(13)21/h2-5,8-9,23H,6-7,10H2,1H3,(H,19,21)
• InChIKey: XMICLPPKOYAGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.237214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1728034
• LogD (pH = 7.4): 1.1673216
• Log P: 1.172874
• 摩尔折射率: 88.8537 cm^3
• 极化性: 33.471085 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.83
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2