N-{3-[4-(3-aminopropoxy)butoxy]propyl}-3-({(3β,5β,17α,20S)-24-[3-({3-[4-(3-aminopropoxy)butoxy]propyl}amino)phenoxy]cholan-3-yl}oxy)aniline | 1224736-80-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: N-{3-[4-(3-aminopropoxy)butoxy]propyl}-3-({(3β,5β,17α,20S)-24-[3-({3-[4-(3-aminopropoxy)butoxy]propyl}amino)phenoxy]cholan-3-yl}oxy)aniline
• CAS: 1224736-80-4
• 化学式: C₅₆H₉₄N₄O₆
• 分子量: 919.386
• InChiKey: LXSPFVHMCJUJEH-IFJYNLTQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.52
• 重原子数：
  66.0
• 可旋转键数：
  34.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  131.48
• 氢给体数：
  4.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  (3α,5β)-3,24-bis(3-bromophenoxy)cholane 、 4,8-二氧-十二烷-1,12-二胺 在 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 为溶剂， 反应 8.0h， 以72%的产率得到N-{3-[4-(3-aminopropoxy)butoxy]propyl}-3-({(3β,5β,17α,20S)-24-[3-({3-[4-(3-aminopropoxy)butoxy]propyl}amino)phenoxy]cholan-3-yl}oxy)aniline
  参考文献：
  名称：

  Palladium-catalyzed amination in the synthesis and modification of acyclic oxadiamino cholane derivatives

  摘要：

  Palladium-catalyzed reactions of 24-(haloaryloxy)cholanes and 3,24-bis(haloaryloxy)cholanes with excess oxadiamines gave the corresponding mono- and bis(oxadiamino)-substituted cholanes which were subjected to palladium-catalyzed arylation with 1,3-dibromobenzene, 2,6-dibromopyridine, 1,8-dichloroanthracene, 9-bromoanthracene, 1-chloroanthracene, and 1-chloroanthraquinone. The results of these reactions were found to strongly depend on the haloarene nature. The arylation with 1,3-dibromobenzene and 2,6-dibromopyridine led to the formation of new macrocyclic compounds containing one cholane, one arene, and two oxadiamine fragments.

  DOI：

  10.1134/s1070428009120021