(3S,4R)-1-[(3-carboxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 573937
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(C(=O)O)ccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H19NO4/c21-18(22)15-8-4-5-13(9-15)10-20-11-16(17(12-20)19(23)24)14-6-2-1-3-7-14/h1-9,16-17H,10-12H2,(H,21,22)(H,23,24)/t16-,17+/m0/s1
• InChIKey: KMJXPAVRBAZFTQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-carboxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-carboxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-carboxybenzyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9989827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3641869
• LogD (pH = 7.4): -3.0229244
• Log P: -0.17993098
• 摩尔折射率: 90.0504 cm^3
• 极化性: 34.602905 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: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.98
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5