3-methoxy-1-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 832109
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C(c2ccccc2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC1c1ccccc1
• InChI: InChI=1S/C18H20N2O3/c1-23-16-10-6-11-19(18(16)22)13-17(21)20-12-5-9-15(20)14-7-3-2-4-8-14/h2-4,6-8,10-11,15H,5,9,12-13H2,1H3
• InChIKey: UMRKGDGQYULLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]pyridin-2-one
• 别名: 3-methoxy-1-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.21134
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4149715
• LogD (pH = 7.4): 1.4149715
• Log P: 1.4149715
• 摩尔折射率: 89.1846 cm^3
• 极化性: 33.59519 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.7
• LOG S: -2.93
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4