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

• ChemBase编号: 458509
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]([C@H](O)C)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C19H20FN5O2/c1-11(26)16(21)19(27)23-10-15-24-17(12-5-4-6-13(20)9-12)18(25-15)14-7-2-3-8-22-14/h2-9,11,16,26H,10,21H2,1H3,(H,23,27)(H,24,25)/t11-,16+/m1/s1
• InChIKey: VNIUSDHDFCZLDE-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-hydroxybutanamide
• 别名: N~1~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-threoninamide

理论计算性质

JChem

• Acid pKa: 10.905847
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.5572922
• LogD (pH = 7.4): 0.16308029
• Log P: 0.7980387
• 摩尔折射率: 97.5385 cm^3
• 极化性: 40.35173 Å^3
• 极化表面积: 116.92 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: 4
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 6