N-[2-[1-[4-[(1-hydroxy-2,2-dimethylpropylidene)amino]-3-[1-[4-[(1-hydroxy-2,2-dimethylpropylidene)amino]-3-iodophenyl]triazol-4-yl]phenyl]triazol-4-yl]-4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]amino]phenyl]-2,2-dimethylpropanimidic acid | 1620484-61-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[2-[1-[4-[(1-hydroxy-2,2-dimethylpropylidene)amino]-3-[1-[4-[(1-hydroxy-2,2-dimethylpropylidene)amino]-3-iodophenyl]triazol-4-yl]phenyl]triazol-4-yl]-4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]amino]phenyl]-2,2-dimethylpropanimidic acid
• CAS: 1620484-61-8
• 化学式: C₄₂H₅₁IN₁₀O₅
• 分子量: 902.835
• InChiKey: HRGBQCZPQGJJAG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  58
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  187
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  在 copper(l) iodide 、 四(三苯基膦)钯 、 potassium fluoride dihydrate 、 copper(II) sulfate 、 sodium ascorbate 、 二异丙胺 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 水 为溶剂， 生成 N-[2-[1-[4-[(1-hydroxy-2,2-dimethylpropylidene)amino]-3-[1-[4-[(1-hydroxy-2,2-dimethylpropylidene)amino]-3-iodophenyl]triazol-4-yl]phenyl]triazol-4-yl]-4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]amino]phenyl]-2,2-dimethylpropanimidic acid
  参考文献：
  名称：

  Preorganized Aryltriazole Foldamers as Effective Transmembrane Transporters for Chloride Anion

  摘要：

  Preorganized aryltriazole foldamers 1 and 2 were designed and synthesized. NMR studies and X-ray analysis demonstrate that 1 adopts a crescent conformation driven by a series of continuous hydrogen bonds at the periphery of the foldamer, whereas 2 displays a coil conformation. NMR titrations reveal that the affinities of fully preorganized foldamer 1 for halogen anions are much stronger that those of partially preorganized foldamer 2. Furthermore, it is found that such full preorganization makes 1 an effective transmembrane transporter for the chloride anion across a lipid bilayer.

  DOI：

  10.1021/ol501772v