(3S,4R)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 435248
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C20H22N2O5/c1-3-21-9-8-13(10-18(21)23)19(24)22-11-15(16(12-22)20(25)26)14-6-4-5-7-17(14)27-2/h4-10,15-16H,3,11-12H2,1-2H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: UKEBBYWWFHKCAT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.997271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7137579
• LogD (pH = 7.4): -2.3622806
• Log P: 0.7983643
• 摩尔折射率: 99.9621 cm^3
• 极化性: 37.816856 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 5