(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 426340
• 分子式: C19H19FN2O5
• 平均质量: 374.3629632
• 单一同位素质量: 374.12779994
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O5/c1-26-16-7-6-13(17(21-16)27-2)18(23)22-9-14(15(10-22)19(24)25)11-4-3-5-12(20)8-11/h3-8,14-15H,9-10H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: OXJDXKVLTKXPMR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6134007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47018638
• LogD (pH = 7.4): -0.9854139
• Log P: 2.3530664
• 摩尔折射率: 94.7362 cm^3
• 极化性: 35.69149 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5