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

• ChemBase编号: 691070
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H19NO5/c1-25-17-8-3-2-7-14(17)15-10-20(11-16(15)19(23)24)18(22)12-5-4-6-13(21)9-12/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: MRWUUVFSZPDZTM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8656754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45422584
• LogD (pH = 7.4): -1.1539176
• Log P: 2.0932279
• 摩尔折射率: 91.5674 cm^3
• 极化性: 34.89861 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.38
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4