2,5,-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-[1-oxo-4-(phosphonooxy)butoxy]propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1yl)-D-threopentitol | 200346-83-4

• 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: 2,5,-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-[1-oxo-4-(phosphonooxy)butoxy]propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1yl)-D-threopentitol
• 英文别名: [(2S,3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 4-phosphonooxybutanoate
• CAS: 200346-83-4
• 化学式: C₄₁H₄₉F₂N₈O₉P
• 分子量: 866.859
• InChiKey: NLHJBJQMMYCBTA-IGIZVOCXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  61
• 可旋转键数：
  19
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  185
• 氢给体数：
  2
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  2,5,-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-[1-oxo-4-(phosphonooxy)butoxy]propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1yl)-D-threopentitol 在 水 作用下， 生成 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-(4-hydroxy-1-oxobutoxy)propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
  参考文献：
  名称：

  TETRAHYDROFURAN PHOSPHATE- AND HYDROXY ESTERS, AS PRODRUGS FOR THE CORRESPONDING ANTIFUNGAL AGENT

  摘要：

  公开号：

  EP1027349B1
• 作为产物：
  描述：

  泊沙康唑 在 4-二甲氨基吡啶 、 甲酸 、 5%-palladium/activated carbon 、 对甲苯磺酰氯 作用下， 以 四氢呋喃 、 水 、 甲苯 为溶剂， 反应 8.0h， 生成 2,5,-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-[1-oxo-4-(phosphonooxy)butoxy]propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1yl)-D-threopentitol
  参考文献：
  名称：

  注射用抗真菌剂 Sch 59884 的合成

  摘要：

  描述了用于制备多公斤注射抗真菌剂 Sch 59884 的合成方法。

  DOI：

  10.1021/op010212w

文献信息

• POSACONAZOLE DERIVATIVE, PHARMACEUTICAL COMPOSITION AND USE THEREOF
  申请人：WUHAN LL SCIENCE AND TECHNOLOGY DEVELOPMENT CO., LTD.

  公开号：US20190038621A1

  公开（公告）日：2019-02-07

  The present disclosure provides a posaconazole derivative, a pharmaceutical composition and use thereof, which specifically include a compound represented by the following formula (I), a racemate, stereoisomer, tautomer, oxynitride, or a pharmaceutically acceptable salt thereof: The compounds of the present disclosure have strong antifungal activity, high safety, and good water solubility, without the need for the addition of a cosolvent (such as hydroxypropyl-β-cyclodextrin, sulfobutyl ether-β-cyclodextrin, and the like) with potential safety risks. Furthermore, the formulation process of the compound could have less difficulty and less cost, and therefore can be used to prepare improved antifungal drugs.
• Synthesis of Injectable Antifungal Sch 59884
  作者：Gary M. Lee、Jefrey Eckert、Dinesh Gala、Martin Schwartz、Paul Renton、Edward Pergamen、Michael Whttington、Doris Schumacher、Larry Heimark、Petia Shipkova

  DOI：10.1021/op010212w

  日期：2001.11.1

  A synthesis for the preparation of multikilogram quantities of the injectable antifungal Sch 59884 is described.

  描述了用于制备多公斤注射抗真菌剂 Sch 59884 的合成方法。
• TETRAHYDROFURAN PHOSPHATE- AND HYDROXY ESTERS, AS PRODRUGS FOR THE CORRESPONDING ANTIFUNGAL AGENT
  申请人：SCHERING CORPORATION

  公开号：EP1027349B1

  公开（公告）日：2005-01-05