(3S,4R)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 482993
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21NO4/c22-13-15-8-6-14(7-9-15)10-19(23)21-11-17(18(12-21)20(24)25)16-4-2-1-3-5-16/h1-9,17-18,22H,10-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: JQGPHBBYWSCEOK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.359384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59810144
• LogD (pH = 7.4): -1.1516956
• Log P: 1.7672801
• 摩尔折射率: 93.9906 cm^3
• 极化性: 36.25977 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5