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

• ChemBase编号: 513505
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H19NO4/c1-12-7-8-14(9-17(12)21)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: AUNBIVCPBAUXME-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9577172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2141155
• LogD (pH = 7.4): -0.42531988
• Log P: 2.7643206
• 摩尔折射率: 90.1454 cm^3
• 极化性: 34.124496 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: 2.04
• LOG S: -2.73
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3