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

• ChemBase编号: 581653
• 分子式: C18H17NO4
• 平均质量: 311.33188
• 单一同位素质量: 311.11575803
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H17NO4/c20-14-8-6-13(7-9-14)17(21)19-10-15(16(11-19)18(22)23)12-4-2-1-3-5-12/h1-9,15-16,20H,10-11H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: LKLDIVMVHLKDCN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9551976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6978952
• LogD (pH = 7.4): -0.9691837
• Log P: 2.250899
• 摩尔折射率: 85.1042 cm^3
• 极化性: 32.361694 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: 1.56
• LOG S: -2.22
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3