(3S,4R)-1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 607565
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H22N2O5/c1-11-8-14(18(23)21-12(11)2)19(24)22-9-15(16(10-22)20(25)26)13-6-4-5-7-17(13)27-3/h4-8,15-16H,9-10H2,1-3H3,(H,21,23)(H,25,26)/t15-,16+/m0/s1
• InChIKey: VKBBBBARBKMRLC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0528755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64329344
• LogD (pH = 7.4): -2.3125584
• Log P: 0.8155035
• 摩尔折射率: 100.493 cm^3
• 极化性: 37.816856 Å^3
• 极化表面积: 95.94 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: 1.11
• LOG S: -2.85
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 4