4-(1-(3,5-二甲基金刚烷基))苯基缩水甘油醚 | 1020853-43-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(1-(3,5-二甲基金刚烷基))苯基缩水甘油醚
• 英文名称: 4-(1-(3,5-dimethyladamantyl))phenyl glycidyl ether
• CAS: 1020853-43-3
• 化学式: C₂₁H₂₈O₂
• 分子量: 312.452
• InChiKey: IEVUPNVQFKMYQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.71
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  21.76
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4-(1-(3,5-二甲基金刚烷基))苯基缩水甘油醚 、 间甲基苯乙胺 以 异丙醇 为溶剂， 反应 16.0h， 生成 1-[4-(3,5-dimethyl-1-adamantyl)phenoxy]-3-[2-(3-methylphenyl)ethylamino]propan-2-ol
  参考文献：
  名称：

  Identification of Promiscuous Small Molecule Activators in High-Throughput Enzyme Activation Screens

  摘要：

  It is recognized that high-throughput enzyme inhibition screens often return nonspecific inhibitors as. "hits". Recently, high-throughput screens for enzyme activators have led to the identification of several compounds with novel and potent biological activity. Here, we show that enzyme activation screens can also uncover compounds that activate multiple enzymes in a nonspecific fashion. Described herein are the general structural features of such compounds and methods to differentiate between specific and general enzyme activation.

  DOI：

  10.1021/jm701583b
• 作为产物：
  描述：

  4-(1-(3,5-dimethyladamantyl))phenol 、 环氧氯丙烷 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 以70%的产率得到4-(1-(3,5-二甲基金刚烷基))苯基缩水甘油醚
  参考文献：
  名称：

  Identification of Promiscuous Small Molecule Activators in High-Throughput Enzyme Activation Screens

  摘要：

  It is recognized that high-throughput enzyme inhibition screens often return nonspecific inhibitors as. "hits". Recently, high-throughput screens for enzyme activators have led to the identification of several compounds with novel and potent biological activity. Here, we show that enzyme activation screens can also uncover compounds that activate multiple enzymes in a nonspecific fashion. Described herein are the general structural features of such compounds and methods to differentiate between specific and general enzyme activation.

  DOI：

  10.1021/jm701583b