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

• ChemBase编号: 439246
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H17ClN2O3/c1-23-15-7-3-2-5-12(15)14-6-4-8-20(14)17(22)11-9-13(18)16(21)19-10-11/h2-3,5,7,9-10,14H,4,6,8H2,1H3,(H,19,21)
• InChIKey: YJLGXZGOHYNOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.785407
• LogD (pH = 7.4): 1.7799917
• Log P: 1.7854773
• 摩尔折射率: 88.7384 cm^3
• 极化性: 33.60892 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.18
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3