(3S,4R)-1-(3-carboxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 579964
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: N1(C(=O)c2cc(C(=O)O)ccc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H19NO5/c1-12-5-2-3-8-15(12)16-10-21(11-17(16)20(25)26)18(22)13-6-4-7-14(9-13)19(23)24/h2-9,16-17H,10-11H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
• InChIKey: RXAAXNGLSFRBLL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-carboxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-carboxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-carboxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5636752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5533352
• LogD (pH = 7.4): -3.736949
• Log P: 2.7254689
• 摩尔折射率: 95.4207 cm^3
• 极化性: 35.871967 Å^3
• 极化表面积: 94.91 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4