1-(4-hydroxy-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 497367
• 分子式: C13H15NO4
• 平均质量: 249.2625
• 单一同位素质量: 249.10010797
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(c(c(cc1)O)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1C)C)O
• InChI: InChI=1S/C13H15NO4/c1-7-8(2)11(15)4-3-10(7)14-6-9(13(17)18)5-12(14)16/h3-4,9,15H,5-6H2,1-2H3,(H,17,18)
• InChIKey: NSVWTTBZURORJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(4-hydroxy-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(4-hydroxy-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0568895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.051008075
• LogD (pH = 7.4): -1.7229962
• Log P: 1.4039546
• 摩尔折射率: 65.0814 cm^3
• 极化性: 24.70826 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.34
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2