(3S,6S,7R,10R,11S,14R,15S,18R,19R)-6,14,19-trimethyl-2,23-dioxa-29,33,37,41,46,47-hexazaheptacyclo[40.3.1.13,7.124,28.06,11.010,15.014,18]octatetraconta-1(45),24,26,28(47),42(46),43-hexaene | 1185507-09-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (3S,6S,7R,10R,11S,14R,15S,18R,19R)-6,14,19-trimethyl-2,23-dioxa-29,33,37,41,46,47-hexazaheptacyclo[40.3.1.13,7.124,28.06,11.010,15.014,18]octatetraconta-1(45),24,26,28(47),42(46),43-hexaene
• CAS: 1185507-09-8
• 化学式: C₄₃H₆₈N₆O₂
• 分子量: 701.052
• InChiKey: IRQZVAUWCIDJSU-ZSTVYQDXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.3
• 重原子数：
  51
• 可旋转键数：
  0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  92.4
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N,N'-双(3-氨丙基)-1,3-丙二胺 、 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 15.0h， 以29%的产率得到(3S,6S,7R,10R,11S,14R,15S,18R,19R)-6,14,19-trimethyl-2,23-dioxa-29,33,37,41,46,47-hexazaheptacyclo[40.3.1.13,7.124,28.06,11.010,15.014,18]octatetraconta-1(45),24,26,28(47),42(46),43-hexaene
  参考文献：
  名称：

  Synthesis of nitrogen- and oxygen-containing macrocycles by palladium-catalyzed amination of 3,24-bis(6-chloropyridin-2-yloxy)cholane

  摘要：

  3,24-Bis(6-chloropyrdin-2-yloxy)cholane prepared from cholane-3,24-diol by the Mitsunobu reaction was successfully used to synthesize various polyaza macrocycles via palladium-catalyzed amination with linear polyamines. The contribution of side formation of cyclic oligomers was found to depend on the polyamine nature.

  DOI：

  10.1134/s1070428009010114