N-[22-hydroxy-21-(3-methylbutyl)-4,4-dioxo-13-oxa-4lambda6-thia-3,11-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2,5(10),6,8,15,17,19,21-nonaen-7-yl]methanesulfonamide | 1186212-75-8

• 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: N-[22-hydroxy-21-(3-methylbutyl)-4,4-dioxo-13-oxa-4lambda6-thia-3,11-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2,5(10),6,8,15,17,19,21-nonaen-7-yl]methanesulfonamide
• 英文别名: N-[22-hydroxy-21-(3-methylbutyl)-4,4-dioxo-13-oxa-4λ6-thia-3,11-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2,5(10),6,8,15,17,19,21-nonaen-7-yl]methanesulfonamide
• CAS: 1186212-75-8
• 化学式: C₂₄H₂₅N₃O₆S₂
• 分子量: 515.611
• InChiKey: QFVKXCPABGIPDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  142
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  在 caesium carbonate 、 二溴甲烷 、 氨 、 水 作用下， 以 N,N-二甲基甲酰胺 、 甲醇 为溶剂， 生成 N-[22-hydroxy-21-(3-methylbutyl)-10,10-dioxo-13-oxa-10lambda6-thia-3,11-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,15,17,19,21-nonaen-7-yl]methanesulfonamide 、 N-[22-hydroxy-21-(3-methylbutyl)-4,4-dioxo-13-oxa-4lambda6-thia-3,11-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2,5(10),6,8,15,17,19,21-nonaen-7-yl]methanesulfonamide
  参考文献：
  名称：

  HCV NS5B polymerase inhibitors 1: Synthesis and in vitro activity of 2-(1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl)-1-hydroxynaphthalene derivatives

  摘要：

  2-(1,1-Dioxo-2H-[1,2,4]benzothiadiazin-3-yl)-1-hydroxynaphthalene derivatives as potential anti-HCV drugs targeting NS5B polymerase have been investigated. Their synthesis, HCV NS5B polymerase inhibition and replicon activity are discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.063

文献信息

• HCV NS5B polymerase inhibitors 1: Synthesis and in vitro activity of 2-(1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl)-1-hydroxynaphthalene derivatives
  作者：Guangyi Wang、Yanzhen He、Jun Sun、Debasis Das、Mougang Hu、Jianhua Huang、Donald Ruhrmund、Lisa Hooi、Shawn Misialek、P.T. Ravi Rajagopalan、Antitsa Stoycheva、Brad O. Buckman、Karl Kossen、Scott D. Seiwert、Leonid Beigelman

  DOI：10.1016/j.bmcl.2009.05.063

  日期：2009.8

  2-(1,1-Dioxo-2H-[1,2,4]benzothiadiazin-3-yl)-1-hydroxynaphthalene derivatives as potential anti-HCV drugs targeting NS5B polymerase have been investigated. Their synthesis, HCV NS5B polymerase inhibition and replicon activity are discussed. (C) 2009 Elsevier Ltd. All rights reserved.