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

• ChemBase编号: 820276
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: N1(C(=O)c2ccc(C(=O)O)cc2)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H19NO6/c1-27-15-4-2-3-14(9-15)16-10-21(11-17(16)20(25)26)18(22)12-5-7-13(8-6-12)19(23)24/h2-9,16-17H,10-11H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
• InChIKey: NRRYSDGELBBJEX-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.4670963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.229595
• LogD (pH = 7.4): -4.3596416
• Log P: 2.0543761
• 摩尔折射率: 96.8427 cm^3
• 极化性: 36.65774 Å^3
• 极化表面积: 104.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.56
• 极化表面积: 104.14 Å^2