1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 557947
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CCN2CC(CC2=O)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C15H19NO5/c1-20-12-5-10(6-13(8-12)21-2)3-4-16-9-11(15(18)19)7-14(16)17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)
• InChIKey: RXMKVPYUIJCRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6505303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1260791
• LogD (pH = 7.4): -2.6042213
• Log P: 0.72051054
• 摩尔折射率: 75.5345 cm^3
• 极化性: 29.310503 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.05
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6