4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one | 199797-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one
• CAS: 199797-86-9
• 化学式: C₃₅H₃₈Cl₂N₈O₅
• 分子量: 721.643
• InChiKey: ISJVOEOJQLKSJU-WMPLOEGMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  50
• 可旋转键数：
  11
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  121
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one 在 三氧化硫吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 生成 [(2S,3R)-3-[4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate
  参考文献：
  名称：

  Efficient stereoselective synthesis of cis,syn-hydroxyitraconazole isomers

  摘要：

  The first stereoselective synthesis of cis,syn-hydroxyitraconazole isomers via a tricomponent coupling strategy is described. The isomers are prepared from two chiral subunits and connected via an achiral linker. A highly stereoselective route to the cis,syn-isomers is presented. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10129-0
• 作为产物：
  描述：

  泊沙康唑-5 在 氢氧化钾 、 18-冠醚-6 、 氢溴酸 、 potassium hydride 作用下， 以 N,N-二甲基甲酰胺 、 paraffin 为溶剂， 反应 61.33h， 生成 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]-1,2,4-triazol-3-one
  参考文献：
  名称：

  Efficient stereoselective synthesis of cis,syn-hydroxyitraconazole isomers

  摘要：

  The first stereoselective synthesis of cis,syn-hydroxyitraconazole isomers via a tricomponent coupling strategy is described. The isomers are prepared from two chiral subunits and connected via an achiral linker. A highly stereoselective route to the cis,syn-isomers is presented. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10129-0

文献信息

• Efficient stereoselective synthesis of cis,syn-hydroxyitraconazole isomers
  作者：Gerald J. Tanoury、Chris H. Senanayake、Robert Hett、Yaping Hong、Stephen A. Wald

  DOI：10.1016/s0040-4039(97)10129-0

  日期：1997.11

  The first stereoselective synthesis of cis,syn-hydroxyitraconazole isomers via a tricomponent coupling strategy is described. The isomers are prepared from two chiral subunits and connected via an achiral linker. A highly stereoselective route to the cis,syn-isomers is presented. (C) 1997 Elsevier Science Ltd.