(3S,4R)-4-(2-methoxyphenyl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 788617
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cn2c(=O)cccc2)C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H20N2O5/c1-26-16-7-3-2-6-13(16)14-10-21(11-15(14)19(24)25)18(23)12-20-9-5-4-8-17(20)22/h2-9,14-15H,10-12H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: NEGRCPDFZDKOGW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0850997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9434845
• LogD (pH = 7.4): -2.62376
• Log P: 0.48448578
• 摩尔折射率: 95.2989 cm^3
• 极化性: 35.984 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: 0.9
• LOG S: -2.57
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 5