(3S,4R)-1-[(3-carboxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 324681
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cc(C(=O)O)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-13-5-2-3-8-16(13)17-11-21(12-18(17)20(24)25)10-14-6-4-7-15(9-14)19(22)23/h2-9,17-18H,10-12H2,1H3,(H,22,23)(H,24,25)/t17-,18+/m0/s1
• InChIKey: UQHVAAAAOFOEGM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-carboxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-carboxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-carboxybenzyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0590818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8328905
• LogD (pH = 7.4): -2.4983418
• Log P: 0.33989775
• 摩尔折射率: 95.0916 cm^3
• 极化性: 36.36572 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: 3.2
• LOG S: -6.48
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5