| 1174893-97-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1174893-97-0
• 化学式: C₂₆H₂₃FN₂O₄S
• 分子量: 478.544
• InChiKey: JJBVIIGPVSOYSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.67
• 重原子数：
  34.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  85.36
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 生成 1-(4-fluoro-benzyl)-3-(4-methyl-1,1-dioxo-1,4-dihydro-16-benzo[1,4]thiazin-3-yl)-isoquinolin-4-ol
  参考文献：
  名称：

  Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors

  摘要：

  The importance of internal hydrogen bonding in a series of benzothiadiazine and 1,4-benzothiazine NS5b inhibitors has been explored. Computational analysis has been used to compare the protonated vs. anionic forms of each series and we demonstrate that activity against HCV NS5b polymerase is best explained using the anionic forms. The syntheses and structure-activity relationships for a variety of new analogs are also discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.119
• 作为产物：
  描述：

  1-(4-Fluoro-benzyl)-4-methoxy-isoquinoline-3-carboxylic acid methyl ester 、 2-(methylamino)phenyl methyl sulfone 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors

  摘要：

  The importance of internal hydrogen bonding in a series of benzothiadiazine and 1,4-benzothiazine NS5b inhibitors has been explored. Computational analysis has been used to compare the protonated vs. anionic forms of each series and we demonstrate that activity against HCV NS5b polymerase is best explained using the anionic forms. The syntheses and structure-activity relationships for a variety of new analogs are also discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.119