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

• ChemBase编号: 505630
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: N1(C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O)C(=O)c1ccncc1
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccncc1
• InChI: InChI=1S/C19H20N2O5/c1-25-16-5-3-4-13(17(16)26-2)14-10-21(11-15(14)19(23)24)18(22)12-6-8-20-9-7-12/h3-9,14-15H,10-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: IQVAOLKHGTVTNX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0566838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7908213
• LogD (pH = 7.4): -2.287268
• Log P: 0.411093
• 摩尔折射率: 93.8928 cm^3
• 极化性: 35.936554 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: 0.4
• LOG S: -2.14
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5