2-{3-[6-tert-butyl-2-(3,3-dimethyl-butyl)-5-hydroxy-3-oxo-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1λ6-benzo[1,2,4]thiadiazin-7-yloxy}-acetamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻二嗪
• 英文名称: 2-{3-[6-tert-butyl-2-(3,3-dimethyl-butyl)-5-hydroxy-3-oxo-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1λ6-benzo[1,2,4]thiadiazin-7-yloxy}-acetamide
• 英文别名: 2-[[3-[6-tert-butyl-2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-pyridazin-4-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide；2-[[3-[6-tert-butyl-2-(3,3-dimethylbutyl)-5-hydroxy-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• 化学式: C₂₃H₃₁N₅O₆S
• 分子量: 505.595
• InChiKey: RQFQRKABMYZXJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  172
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-溴乙酰胺 、 6-tert-butyl-2-(3,3-dimethyl-butyl)-5-hydroxy-4-(7-hydroxy-1,1-dioxo-1,2-dihydro-1λ6-benzo[1,2,4]thiadiazin-3-yl)-2H-pyridazin-3-one 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-{3-[6-tert-butyl-2-(3,3-dimethyl-butyl)-5-hydroxy-3-oxo-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1λ6-benzo[1,2,4]thiadiazin-7-yloxy}-acetamide
  参考文献：
  名称：

  Novel HCV NS5B polymerase inhibitors derived from 4-(1′,1′-dioxo-1′,4′-dihydro-1′λ6-benzo[1′,2′,4′]thiadiazin-3′-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 2: Variation of the 2- and 6-pyridazinone substituents

  摘要：

  5-Hydroxy-3(2H)-pyridazinone derivatives were investigated as inhibitors of genotype 1 HCV NS5B polymerase. The structure-activity relationship (SAR) associated with variation of the pyridazinone 2- and 6-substituents is discussed. The synthesis and metabolic stability of this new class of compounds are also described. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.005

文献信息

• Pyridazinone compounds
  申请人：Zhou Yuefen

  公开号：US20060189602A1

  公开（公告）日：2006-08-24

  The invention is directed to pyridazinone compounds and pharmaceutical compositions containing such compounds that are useful in treating infections by hepatitis C virus.

  该发明涉及吡啶并咪唑酮化合物及含有该化合物的制药组合物，用于治疗丙型肝炎病毒感染。
• US7425552B2
  申请人：——

  公开号：US7425552B2

  公开（公告）日：2008-09-16
• Novel HCV NS5B polymerase inhibitors derived from 4-(1′,1′-dioxo-1′,4′-dihydro-1′λ6-benzo[1′,2′,4′]thiadiazin-3′-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 2: Variation of the 2- and 6-pyridazinone substituents
  作者：Yuefen Zhou、Lian-Sheng Li、Peter S. Dragovich、Douglas E. Murphy、Chinh V. Tran、Frank Ruebsam、Stephen E. Webber、Amit M. Shah、Mei Tsan、April Averill、Richard E. Showalter、Rupal Patel、Qing Han、Qiang Zhao、Thomas Hermann、Charles R. Kissinger、Laurie LeBrun、Maria V. Sergeeva

  DOI：10.1016/j.bmcl.2008.01.005

  日期：2008.2

  5-Hydroxy-3(2H)-pyridazinone derivatives were investigated as inhibitors of genotype 1 HCV NS5B polymerase. The structure-activity relationship (SAR) associated with variation of the pyridazinone 2- and 6-substituents is discussed. The synthesis and metabolic stability of this new class of compounds are also described. (c) 2008 Elsevier Ltd. All rights reserved.