(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 316998
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(c2nc(ncc2CC)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)c1nc(C)ncc1CC
• InChI: InChI=1S/C20H25N3O4/c1-5-13-9-21-12(2)22-19(13)23-10-15(16(11-23)20(24)25)14-7-6-8-17(26-3)18(14)27-4/h6-9,15-16H,5,10-11H2,1-4H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: RGAAKOZRRJLNOY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8786135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2719223
• LogD (pH = 7.4): 0.17233393
• Log P: 1.3356539
• 摩尔折射率: 102.8509 cm^3
• 极化性: 38.693382 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.53
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6