(3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 749410
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: N1(C(=O)c2c(c(O)ccc2)O)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1cccc(c1O)O
• InChI: InChI=1S/C19H19NO5/c1-11-5-2-3-6-12(11)14-9-20(10-15(14)19(24)25)18(23)13-7-4-8-16(21)17(13)22/h2-8,14-15,21-22H,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: UNQLHYHCPGSCEM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,3-dihydroxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9225624
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5261242
• LogD (pH = 7.4): -0.14275156
• Log P: 3.1107552
• 摩尔折射率: 92.1263 cm^3
• 极化性: 34.75841 Å^3
• 极化表面积: 98.07 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: 3
• Log P: 2.18
• LOG S: -2.97
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 3