(3S,4R)-4-(2-methoxyphenyl)-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 646718
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O)C(=O)c1ccncc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccncc1
• InChI: InChI=1S/C18H18N2O4/c1-24-16-5-3-2-4-13(16)14-10-20(11-15(14)18(22)23)17(21)12-6-8-19-9-7-12/h2-9,14-15H,10-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: PZNVKTNLFSXSFR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-isonicotinoyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.044197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5384647
• LogD (pH = 7.4): -2.0876434
• Log P: 0.62879616
• 摩尔折射率: 87.4296 cm^3
• 极化性: 33.39423 Å^3
• 极化表面积: 79.73 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: 0.58
• LOG S: -2.08
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4