N-[3-(2-{2-[3-(9-anthrylamino)propoxy]ethoxy}ethoxy)propyl]-6-({(3β,5β)-24-[(6-{[3-(2-{2-[3-(9-anthrylamino)propoxy]ethoxy}ethoxy)propyl]amino}pyridin-2-yl)oxy]cholan-3-yl}oxy)pyridin-2-amine | 1224736-89-3

• 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-(2-{2-[3-(9-anthrylamino)propoxy]ethoxy}ethoxy)propyl]-6-({(3β,5β)-24-[(6-{[3-(2-{2-[3-(9-anthrylamino)propoxy]ethoxy}ethoxy)propyl]amino}pyridin-2-yl)oxy]cholan-3-yl}oxy)pyridin-2-amine
• CAS: 1224736-89-3
• 化学式: C₈₂H₁₀₈N₆O₈
• 分子量: 1305.79
• InChiKey: XUPFIYRFZLWGFN-WKTLVUHESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.7
• 重原子数：
  96.0
• 可旋转键数：
  40.0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  147.74
• 氢给体数：
  4.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  4,7,10-三氧-1,13-十三烷二胺 、 9-溴蒽 、 3,24-bis(6-chloropyridin-2-yloxy)-3α,5β-cholane 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10%的产率得到N-[3-(2-{2-[3-(9-anthrylamino)propoxy]ethoxy}ethoxy)propyl]-6-({(3β,5β)-24-[(6-{[3-(2-{2-[3-(9-anthrylamino)propoxy]ethoxy}ethoxy)propyl]amino}pyridin-2-yl)oxy]cholan-3-yl}oxy)pyridin-2-amine
  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