Phosphoric acid mono-((1S,2R)-2-{4-[4-(4-{4-[(2R,4S)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl}-1-methyl-propyl) ester

• 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: Phosphoric acid mono-((1S,2R)-2-{4-[4-(4-{4-[(2R,4S)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl}-1-methyl-propyl) ester
• 英文别名: [(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] dihydrogen phosphate
• 化学式: C₃₅H₃₉Cl₂N₈O₈P
• 分子量: 801.623
• InChiKey: PHNNNBRGKYCURM-WMPLOEGMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  54
• 可旋转键数：
  13
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  168
• 氢给体数：
  2
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  Phosphoric acid dibenzyl ester (1S,2R)-2-{4-[4-(4-{4-[(2R,4S)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl}-1-methyl-propyl ester 在 palladium on activated charcoal 氢气 作用下， 生成 Phosphoric acid mono-((1S,2R)-2-{4-[4-(4-{4-[(2R,4S)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl}-1-methyl-propyl) ester
  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.