N-(3-{4-[3-(9-anthrylamino)propoxy]butoxy}propyl)-6-{[(3β,5β)-24-({6-[(3-{4-[3-(9-anthrylamino)propoxy]butoxy}propyl)amino]pyridin-2-yl}oxy)cholan-3-yl]oxy}pyridin-2-amine | 1224736-87-1

• 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-(9-anthrylamino)propoxy]butoxy}propyl)-6-{[(3β,5β)-24-({6-[(3-{4-[3-(9-anthrylamino)propoxy]butoxy}propyl)amino]pyridin-2-yl}oxy)cholan-3-yl]oxy}pyridin-2-amine
• 英文别名: N-(3-{4-[3-(9-anthrylamino)propoxy]butoxy}-propyl)-6-{[(3beta,5beta)-24-({6-[(3-{4-[3-(9-anthryl-amino)propoxy]butoxy}propyl)amino]pyridin-2-yl}-oxy)cholan-3-yl]oxy}pyridin-2-amine；N-[3-[4-[3-(anthracen-9-ylamino)propoxy]butoxy]propyl]-6-[(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[6-[3-[4-[3-(anthracen-9-ylamino)propoxy]butoxy]propylamino]pyridin-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]pyridin-2-amine
• CAS: 1224736-87-1
• 化学式: C₈₂H₁₀₈N₆O₆
• 分子量: 1273.8
• InChiKey: HOXBPCWSIVUAEY-WKTLVUHESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  20.9
• 重原子数：
  94
• 可旋转键数：
  38
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  129
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  4,8-二氧-十二烷-1,12-二胺 、 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 4.0h， 以13%的产率得到N-(3-{4-[3-(9-anthrylamino)propoxy]butoxy}propyl)-6-{[(3β,5β)-24-({6-[(3-{4-[3-(9-anthrylamino)propoxy]butoxy}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