(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 482952
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(c2nc(ncc2)C)C1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)c1ccnc(n1)C
• InChI: InChI=1S/C18H21N3O4/c1-11-19-8-7-16(20-11)21-9-13(14(10-21)18(22)23)12-5-4-6-15(24-2)17(12)25-3/h4-8,13-14H,9-10H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: ZLVTXZDLTIKGLM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7338471
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2240295
• LogD (pH = 7.4): -0.70853335
• Log P: 0.26691806
• 摩尔折射率: 93.2087 cm^3
• 极化性: 35.09952 Å^3
• 极化表面积: 84.78 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: 1.37
• LOG S: -2.48
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5