1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 553010
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)Cn1ccccc1=O
• InChI: InChI=1S/C18H20N2O2/c1-14-7-2-3-8-15(14)16-9-6-12-20(16)18(22)13-19-11-5-4-10-17(19)21/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3
• InChIKey: TVUMGWFDJBHSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.214754
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0623899
• LogD (pH = 7.4): 2.0623899
• Log P: 2.0623899
• 摩尔折射率: 87.5072 cm^3
• 极化性: 32.822098 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.08
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3