(3S,4R)-1-[2-(3-hydroxyphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 849159
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H19NO4/c21-15-8-4-5-13(9-15)10-18(22)20-11-16(17(12-20)19(23)24)14-6-2-1-3-7-14/h1-9,16-17,21H,10-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: IEXVPUHLJYCKEA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.131765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8475527
• LogD (pH = 7.4): -0.8515744
• Log P: 2.2310646
• 摩尔折射率: 89.1556 cm^3
• 极化性: 34.41181 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.86
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4