4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-methylbicyclo[2.2.2]octane-1-carboxamide | 1439792-59-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
• CAS: 1439792-59-2
• 化学式: C₁₄H₁₉F₂N₃O₂
• 分子量: 299.321
• InChiKey: MYDUZHPJIZPWFJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  68
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  C₈H₃F₃I₂N₄ 、 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-methylbicyclo[2.2.2]octane-1-carboxamide 在 草酰氯 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 以21%的产率得到C₈H₃F₃I₂O₂
  参考文献：
  名称：

  Evaluation of selective inhibitors of 11β-HSD1 for the treatment of hypertension

  摘要：

  In an effort to understand the origin of blood-pressure lowering effects observed in recent clinical trials with 11 beta-HSD1 inhibitors, we examined a set of 11 beta-HSD1 inhibitors in a series of relevant in vitro and in vivo assays. Select 11 beta-HSD1 inhibitors reduced blood pressure in our preclinical models but most or all of the blood pressure lowering may be mediated by a 11 beta-HSD1 independent pathway. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.011
• 作为产物：
  描述：

  4-(甲氧羰基)双环[2.2.2]辛烷-1-羧酸 在 ammonium hydroxide 、 N,N-二异丙基乙胺 、 N,N'-羰基二咪唑 、 bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate 、 potassium hydroxide 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
  参考文献：
  名称：

  Evaluation of selective inhibitors of 11β-HSD1 for the treatment of hypertension

  摘要：

  In an effort to understand the origin of blood-pressure lowering effects observed in recent clinical trials with 11 beta-HSD1 inhibitors, we examined a set of 11 beta-HSD1 inhibitors in a series of relevant in vitro and in vivo assays. Select 11 beta-HSD1 inhibitors reduced blood pressure in our preclinical models but most or all of the blood pressure lowering may be mediated by a 11 beta-HSD1 independent pathway. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.011