1-(3-hydroxy-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 517481
• 分子式: C12H13NO5
• 平均质量: 251.23532
• 单一同位素质量: 251.07937252
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H13NO5/c1-18-10-3-2-8(5-9(10)14)13-6-7(12(16)17)4-11(13)15/h2-3,5,7,14H,4,6H2,1H3,(H,16,17)
• InChIKey: KVIWMAYIBZTNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(3-hydroxy-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(3-hydroxy-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.456638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8139124
• LogD (pH = 7.4): -3.1709938
• Log P: 0.21944061
• 摩尔折射率: 61.4622 cm^3
• 极化性: 23.755411 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.83
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3