(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 437581
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C20H21NO6/c1-26-17-5-3-4-14(18(17)27-2)15-10-21(11-16(15)20(24)25)19(23)12-6-8-13(22)9-7-12/h3-9,15-16,22H,10-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: XWNANRVWEBRUQV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7129781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14881569
• LogD (pH = 7.4): -1.4005286
• Log P: 1.9355567
• 摩尔折射率: 98.0306 cm^3
• 极化性: 37.440598 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.44
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5