(2S)-1-{[4-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 541719
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1([C@H](C(=O)O)CCC1)Cc1ccc(c2nc(nc(c2)C)CCC)cc1
• Canonical SMILES: CCCc1nc(C)cc(n1)c1ccc(cc1)CN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-3-5-19-21-14(2)12-17(22-19)16-9-7-15(8-10-16)13-23-11-4-6-18(23)20(24)25/h7-10,12,18H,3-6,11,13H2,1-2H3,(H,24,25)/t18-/m0/s1
• InChIKey: DUFOZSUEFAXBNR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[4-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{[4-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: 1-[4-(6-methyl-2-propylpyrimidin-4-yl)benzyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.5417416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9397255
• LogD (pH = 7.4): 0.94448227
• Log P: 0.9448211
• 摩尔折射率: 97.8439 cm^3
• 极化性: 39.062416 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.89
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6