(2S,4R)-4-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 769589
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1NC[C@@H](C1)O)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-13-5-7-14(8-6-13)19-20(16-4-2-3-9-22-16)26-18(25-19)12-24-21(28)17-10-15(27)11-23-17/h2-9,15,17,23,27H,10-12H2,1H3,(H,24,28)(H,25,26)/t15-,17+/m1/s1
• InChIKey: DBYNKGVBRPHSJH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.08685
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.9835739
• LogD (pH = 7.4): -0.5784503
• Log P: 1.0493807
• 摩尔折射率: 105.2857 cm^3
• 极化性: 43.60624 Å^3
• 极化表面积: 102.93 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: 5
• 质子供体: 4
• Log P: 1.17
• LOG S: -2.95
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5