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

• ChemBase编号: 448564
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: N1(C(=O)c2ccc(C(=O)O)cc2)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)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H19NO5/c1-12-4-2-3-5-15(12)16-10-21(11-17(16)20(25)26)18(22)13-6-8-14(9-7-13)19(23)24/h2-9,16-17H,10-11H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
• InChIKey: SBVWHGCYANBDMK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 95.4207 cm^3
• 极化性: 35.872513 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
• Acid pKa: 3.5584807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32984418
• LogD (pH = 7.4): -3.545477
• Log P: 2.7254689