(2aR,4S,7R,8aS)-4-(4-hydroxybutyl)-7-methyl-1,2,2a,3,4,5,6,7,8,8a-decahydro-2a¹,5,6-triazaacenaphthylen-2a¹-ium chloride

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (2aR,4S,7R,8aS)-4-(4-hydroxybutyl)-7-methyl-1,2,2a,3,4,5,6,7,8,8a-decahydro-2a¹,5,6-triazaacenaphthylen-2a¹-ium chloride
• 英文别名: 4-[(1S,4R,6S,10R)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]butan-1-ol;chloride
• 化学式: C₁₄H₂₆N₃O*Cl
• 分子量: 287.833
• InChiKey: ATCJTFNKIDJRJO-CHWGNKNJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.2
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  47.3
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  月桂酰氯 、 (2aR,4S,7R,8aS)-4-(4-hydroxybutyl)-7-methyl-1,2,2a,3,4,5,6,7,8,8a-decahydro-2a¹,5,6-triazaacenaphthylen-2a¹-ium chloride 在 吡啶 、 4-二甲氨基吡啶 作用下， 以61%的产率得到(2aR,4S,7R,8aS)-4-(4-(dodecanoyloxy)butyl)-7-methyl-1,2,2a,3,4,5,6,7,8,8a-decahydro-2a¹,5,6-triazaacenaphthylen-2a¹-ium chloride
  参考文献：
  名称：

  Synthesis and biological activity of analogues of batzelladine F

  摘要：

  Several analogues of the left hand portion of batzelladine F were prepared using a rapid and convergent methodology and evaluated for activity against HIV-1 reverse transcriptase (RT) and several cancer cell lines. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.01.083
• 作为产物：
  描述：

  (3E,7E)-13-(benzyloxy)trideca-3,7-diene-2,9-dione 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 (2aR,4S,7R,8aS)-4-(4-hydroxybutyl)-7-methyl-1,2,2a,3,4,5,6,7,8,8a-decahydro-2a¹,5,6-triazaacenaphthylen-2a¹-ium chloride
  参考文献：
  名称：

  Synthesis and biological activity of analogues of batzelladine F

  摘要：

  Several analogues of the left hand portion of batzelladine F were prepared using a rapid and convergent methodology and evaluated for activity against HIV-1 reverse transcriptase (RT) and several cancer cell lines. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.01.083

文献信息

• Synthesis and biological activity of analogues of batzelladine F
  作者：Elliot L. Bennett、Gregory P. Black、Patrick Browne、Amnon Hizi、Mohammed Jaffar、John P. Leyland、Claire Martin、Iris Oz-Gleenberg、Patrick J. Murphy、Terence D. Roberts、Andrew J. Thornhill、Steven A. Vale

  DOI：10.1016/j.tet.2013.01.083

  日期：2013.4

  Several analogues of the left hand portion of batzelladine F were prepared using a rapid and convergent methodology and evaluated for activity against HIV-1 reverse transcriptase (RT) and several cancer cell lines. (C) 2013 Elsevier Ltd. All rights reserved.