(3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 860564
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)O
• InChI: InChI=1S/C19H19NO4/c1-12-7-8-17(21)14(9-12)18(22)20-10-15(16(11-20)19(23)24)13-5-3-2-4-6-13/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: VTKPCQNCUJIVNI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.106255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.006158
• LogD (pH = 7.4): 0.28854167
• Log P: 3.4143205
• 摩尔折射率: 90.1454 cm^3
• 极化性: 34.12515 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.03
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3