methyl 2-((4'-(2-(4-(2,2-dimethylbutyl)-1-trityl-1H-imidazol-2-yl)ethyl)-[1,1'-biphenyl]-2-yl)oxy)acetimidate | 1229806-03-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: methyl 2-((4'-(2-(4-(2,2-dimethylbutyl)-1-trityl-1H-imidazol-2-yl)ethyl)-[1,1'-biphenyl]-2-yl)oxy)acetimidate
• CAS: 1229806-03-4
• 化学式: C₄₅H₄₇N₃O₂
• 分子量: 661.887
• InChiKey: HXAGANGYQYEMGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.16
• 重原子数：
  50.0
• 可旋转键数：
  14.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  60.13
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl 2-((4'-(2-(4-(2,2-dimethylbutyl)-1-trityl-1H-imidazol-2-yl)ethyl)-[1,1'-biphenyl]-2-yl)oxy)acetimidate 、 三氟乙酸酐 在 吡啶 、 肼 作用下， 以59%的产率得到5-(((4'-(2-(4-(2,2-dimethylbutyl)-1-trityl-1H-imidazol-2-yl)ethyl)-[1,1'-biphenyl]-2-yl)oxy)methyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
  参考文献：
  名称：

  Synthesis and SAR of heterocyclic carboxylic acid isosteres based on 2-biarylethylimidazole as bombesin receptor subtype-3 (BRS-3) agonists for the treatment of obesity

  摘要：

  SAR around non-peptidic potent bombesin receptor subtype-3 (BRS-3) agonist lead 2 is presented. Attempts to replace the carboxylic acid with heterocyclic isosteres to improve oral bioavailability and brain penetration are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.028
• 作为产物：
  描述：

  甲醇 、 (4'-{2-[4-(2,2-dimethylbutyl)-1-trityl-1H-imidazol-2-yl]ethyl}biphenyl-2-yloxy)acetonitrile 在 potassium tert-butylate 作用下， 反应 0.25h， 以100%的产率得到methyl 2-((4'-(2-(4-(2,2-dimethylbutyl)-1-trityl-1H-imidazol-2-yl)ethyl)-[1,1'-biphenyl]-2-yl)oxy)acetimidate
  参考文献：
  名称：

  Synthesis and SAR of heterocyclic carboxylic acid isosteres based on 2-biarylethylimidazole as bombesin receptor subtype-3 (BRS-3) agonists for the treatment of obesity

  摘要：

  SAR around non-peptidic potent bombesin receptor subtype-3 (BRS-3) agonist lead 2 is presented. Attempts to replace the carboxylic acid with heterocyclic isosteres to improve oral bioavailability and brain penetration are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.028