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

• ChemBase编号: 550146
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H21NO5/c1-12-6-7-15(18(22)8-12)19(23)21-10-16(17(11-21)20(24)25)13-4-3-5-14(9-13)26-2/h3-9,16-17,22H,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: JFKYSHCHQJXVJO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.830751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5834423
• LogD (pH = 7.4): -0.044947006
• Log P: 3.2566493
• 摩尔折射率: 96.6086 cm^3
• 极化性: 36.66018 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: 2.31
• LOG S: -3.18
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4