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

• ChemBase编号: 630916
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-22(2)14-8-16(19(24)25)23(12-14)11-13-9-20-18(21-10-13)15-6-4-5-7-17(15)26-3/h4-7,9-10,14,16H,8,11-12H2,1-3H3,(H,24,25)/t14-,16+/m1/s1
• InChIKey: OGGNKTNQJBVQBU-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2091938
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.359842
• LogD (pH = 7.4): -1.1408404
• Log P: -1.1434175
• 摩尔折射率: 109.5549 cm^3
• 极化性: 38.899467 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.76
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6