2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 123967
• 分子式: C13H15NO4
• 平均质量: 249.2625
• 单一同位素质量: 249.10010797
• SMILES: C1(C(N(C(=O)C1)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)C1C(CC(=O)N1C)C(=O)O
• InChI: InChI=1S/C13H15NO4/c1-14-11(15)7-10(13(16)17)12(14)8-4-3-5-9(6-8)18-2/h3-6,10,12H,7H2,1-2H3,(H,16,17)
• InChIKey: OMBSJXKIDSUKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
• 别名: 2-(3-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

登记号

• PubChem SID: 162218320
• PubChem CID: 23345214

理论计算性质

• Acid pKa: 4.0642667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79859924
• LogD (pH = 7.4): -2.471769
• Log P: 0.64928764
• 摩尔折射率: 63.9865 cm^3
• 极化性: 24.931746 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

InterBioScreen - BB_SC-8205

Isomers (5:1)