| 1309688-54-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子
• CAS: 1309688-54-7
• 化学式: C₁₈₇H₂₈₄N₁₄O₂₉S
• 分子量: 3224.45
• InChiKey: CGSCHIJMIAYXGF-UUBXMAAGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  24.15
• 重原子数：
  231.0
• 可旋转键数：
  51.0
• 环数：
  29.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  663.68
• 氢给体数：
  22.0
• 氢受体数：
  33.0

反应信息

• 作为反应物：
  描述：

  在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 以60%的产率得到
  参考文献：
  名称：

  Enhancing Binding Affinity by the Cooperativity between Host Conformation and Host–Guest Interactions

  摘要：

  Glutamate-functionalized oligocholate foldamers bound Zn(OAc)(2), guanidine, and even amine compounds with surprisingly high affinities. The conformational change of the hosts during binding was crucial to the enhanced binding affinity. The strongest cooperativity between the conformation and guest-binding occurred when the hosts were unfolded but near the folding-unfolding transition. These results suggest that high binding affinity in molecular recognition may be more easily obtained from large hosts capable of strong cooperative conformational changes instead of those with rigid, preorganized structures.

  DOI：

  10.1021/ja203117g
• 作为产物：
  描述：

  、 在 copper(II) sulfate 、 sodium ascorbate 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 2.0h， 以80%的产率得到
  参考文献：
  名称：

  Enhancing Binding Affinity by the Cooperativity between Host Conformation and Host–Guest Interactions

  摘要：

  Glutamate-functionalized oligocholate foldamers bound Zn(OAc)(2), guanidine, and even amine compounds with surprisingly high affinities. The conformational change of the hosts during binding was crucial to the enhanced binding affinity. The strongest cooperativity between the conformation and guest-binding occurred when the hosts were unfolded but near the folding-unfolding transition. These results suggest that high binding affinity in molecular recognition may be more easily obtained from large hosts capable of strong cooperative conformational changes instead of those with rigid, preorganized structures.

  DOI：

  10.1021/ja203117g