1-[(1R,2R,6R)-2-Methoxy-3,3-dimethyl-6-(4-trifluoromethoxy-phenoxymethyl)-cyclohexylmethyl]-1H-[1,2,4]triazole | 213128-10-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-[(1R,2R,6R)-2-Methoxy-3,3-dimethyl-6-(4-trifluoromethoxy-phenoxymethyl)-cyclohexylmethyl]-1H-[1,2,4]triazole
• CAS: 213128-10-0
• 化学式: C₂₀H₂₆F₃N₃O₃
• 分子量: 413.44
• InChiKey: WLUGALZQBLDUBW-JCGIZDLHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.32
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  58.4
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-[(1R,2R,6R)-2-Methoxy-3,3-dimethyl-6-(4-trifluoromethoxy-phenoxymethyl)-cyclohexylmethyl]-1H-[1,2,4]triazole 在 吡啶 、 N-氯代丁二酰亚胺 、 三氯化铝 、 二甲基硫 、 盐酸羟胺 、 三乙胺 、 sodium iodide 作用下， 生成 (5R,6R)-2,2-Dimethyl-6-[1,2,4]triazol-1-ylmethyl-5-(4-trifluoromethoxy-phenoxymethyl)-cyclohexanone oxime
  参考文献：
  名称：

  Modeling, synthesis and biological activity of novel antifungal agents (1)

  摘要：

  The medicinal need for safe and effective systemic antifungal agents has been intensified due to rapid growth of the immunocompromised patient population.(1) Although azole antifungal agents, such as fluconazole, are most widely used today, they still have problems in efficacy (especially against Asp. fumigatus), resistance etc.(1) Thus, we tried to develop a new class of lanosterol C14-demethylase inhibitor which dose not have a (phenethyl)triazole moiety (.Fig,I) found in all azole antifungals on the market, based on the structure of restricticin 1.

  DOI：

  10.1016/s0960-894x(98)00316-3
• 作为产物：
  描述：

  (1R,2R,3R)-2-(benzyloxymethyl)-3-methoxy-4,4-dimethylcyclohexane-1-carbaldehyde 在 palladium on activated charcoal 吡啶 、 lithium aluminium tetrahydride 、 氢气 、 sodium hydride 、 三乙胺 作用下， 以 甲醇 、 乙醚 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 1-[(1R,2R,6R)-2-Methoxy-3,3-dimethyl-6-(4-trifluoromethoxy-phenoxymethyl)-cyclohexylmethyl]-1H-[1,2,4]triazole
  参考文献：
  名称：

  Modeling, synthesis and biological activity of novel antifungal agents (1)

  摘要：

  The medicinal need for safe and effective systemic antifungal agents has been intensified due to rapid growth of the immunocompromised patient population.(1) Although azole antifungal agents, such as fluconazole, are most widely used today, they still have problems in efficacy (especially against Asp. fumigatus), resistance etc.(1) Thus, we tried to develop a new class of lanosterol C14-demethylase inhibitor which dose not have a (phenethyl)triazole moiety (.Fig,I) found in all azole antifungals on the market, based on the structure of restricticin 1.

  DOI：

  10.1016/s0960-894x(98)00316-3