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

• ChemBase编号: 365422
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: N1(C(=O)c2ccc(C#N)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#N
• InChI: InChI=1S/C20H18N2O4/c1-26-16-4-2-3-15(9-16)17-11-22(12-18(17)20(24)25)19(23)14-7-5-13(10-21)6-8-14/h2-9,17-18H,11-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: WRRUUJHTDIQCKW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5652804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3240462
• LogD (pH = 7.4): -1.1019564
• Log P: 2.2528894
• 摩尔折射率: 95.3081 cm^3
• 极化性: 36.112514 Å^3
• 极化表面积: 90.63 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: 1
• Log P: 1.5
• LOG S: -3.3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 4