(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 405680
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cnc(nc1)N(C)C)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-22(2)19-20-8-13(9-21-19)10-23-11-15(16(12-23)18(24)25)14-6-4-5-7-17(14)26-3/h4-9,15-16H,10-12H2,1-3H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: MVBPAZCRRBOUIH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.875565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8270478
• LogD (pH = 7.4): -0.84393364
• Log P: -0.8269618
• 摩尔折射率: 100.2963 cm^3
• 极化性: 37.83784 Å^3
• 极化表面积: 78.79 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: 1.83
• LOG S: -5.43
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6