(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 351252
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C21H24N2O5/c1-12-8-14(9-22-13(12)2)20(24)23-10-16(17(11-23)21(25)26)15-6-5-7-18(27-3)19(15)28-4/h5-9,16-17H,10-11H2,1-4H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: XJHJGKRHMQREMI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(5,6-dimethylpyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6842034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09475379
• LogD (pH = 7.4): -1.589787
• Log P: 0.509741
• 摩尔折射率: 103.5255 cm^3
• 极化性: 39.455067 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: 1.42
• LOG S: -3.21
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5