(2S,4R)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 763648
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1NC[C@@H](C1)O)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H20FN5O2/c21-13-5-3-4-12(8-13)18-19(15-6-1-2-7-22-15)26-17(25-18)11-24-20(28)16-9-14(27)10-23-16/h1-8,14,16,23,27H,9-11H2,(H,24,28)(H,25,26)/t14-,16+/m1/s1
• InChIKey: NAWSSLMALVJITC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-4-hydroxy-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.9136505
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3537266
• LogD (pH = 7.4): -0.9491318
• Log P: 0.6638071
• 摩尔折射率: 100.4609 cm^3
• 极化性: 41.464462 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: 0.73
• LOG S: -2.6
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5