2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione | 193285-82-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione
• CAS: 193285-82-4
• 化学式: C₁₃H₁₅NO₂S
• 分子量: 249.334
• InChiKey: VQVVIDWWAOFAGB-UHFFFAOYSA-N

物化性质

• 沸点：
  450.1±45.0 °C(Predicted)
• 密度：
  1.216±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  62.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione 在 间氯过氧苯甲酸 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 生成 2-(3-methylsulfonylpropyl)-4-phenacyl-4H-isoquinoline-1,3-dione
  参考文献：
  名称：

  Inhibition of human rhinovirus 3C protease by homophthalimides

  摘要：

  Homophthalimides 2a and 3a were found to be inhibitors of Rhinovirus 3C protease through a blind screening effort. SAR studies resulted in compound 3g, which exhibited improved enzyme inhibition, in addition to whole cell antiviral activity. Molecular modeling studies suggest a preferred enzyme/inhibitor interaction, and LC/MS experiments confirmed tight/covalent binding of 3g to the enzyme. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00268-0
• 作为产物：
  描述：

  3-(甲基三)丙烯酸呋喃 、 邻羧基苯乙酸 以 xylene 为溶剂， 生成 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione
  参考文献：
  名称：

  Inhibition of human rhinovirus 3C protease by homophthalimides

  摘要：

  Homophthalimides 2a and 3a were found to be inhibitors of Rhinovirus 3C protease through a blind screening effort. SAR studies resulted in compound 3g, which exhibited improved enzyme inhibition, in addition to whole cell antiviral activity. Molecular modeling studies suggest a preferred enzyme/inhibitor interaction, and LC/MS experiments confirmed tight/covalent binding of 3g to the enzyme. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00268-0

文献信息

• Inhibition of human rhinovirus 3C protease by homophthalimides
  作者：Louis N. Jungheim、Jeffrey D. Cohen、Robert B. Johnson、Elcira C. Villarreal、Mark Wakulchik、Richard J. Loncharich、Q.May Wang

  DOI：10.1016/s0960-894x(97)00268-0

  日期：1997.6

  Homophthalimides 2a and 3a were found to be inhibitors of Rhinovirus 3C protease through a blind screening effort. SAR studies resulted in compound 3g, which exhibited improved enzyme inhibition, in addition to whole cell antiviral activity. Molecular modeling studies suggest a preferred enzyme/inhibitor interaction, and LC/MS experiments confirmed tight/covalent binding of 3g to the enzyme. (C) 1997 Elsevier Science Ltd.