(1-tert-butylbenzimidazol-2-yl) thiohypochlorite | 245741-62-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: (1-tert-butylbenzimidazol-2-yl) thiohypochlorite
• CAS: 245741-62-2
• 化学式: C₁₁H₁₃ClN₂S
• 分子量: 240.757
• InChiKey: MUPQHCSYUDFMSE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.04
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  17.82
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-hydroxy-6-phenyl-6-phenethyl-5,6-dihydro-pyran-2-one 、 (1-tert-butylbenzimidazol-2-yl) thiohypochlorite 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以92%的产率得到5-(1-tert-butylbenzimidazol-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
  参考文献：
  名称：

  4-Hydroxy-5,6-Dihydro-2H-pyran-2-ones. 3. Bicyclic and hetero-aromatic ring systems as 3-position scaffolds to bind to S1′ and S2′ of the HIV-1 protease enzyme

  摘要：

  5,6-Dihydro-2H-pyran-2-ones are potent inhibitors of HIV-1 protease, which bind to the S-1, S-2, S-1', and S-2' pockets and have a unique binding mode with the catalytic aspartyl groups and the flap region of the enzyme. Efforts to explore 3-position heterocyclic scaffolds that bind to the S-1' and S-2' pockets have provided a number of selected analogs that display high HIV-1 protease inhibitory activity, (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00332-7
• 作为产物：
  描述：

  3-tert-butyl-1H-benzimidazole-2-thione 在 N-氯代丁二酰亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 (1-tert-butylbenzimidazol-2-yl) thiohypochlorite
  参考文献：
  名称：

  4-Hydroxy-5,6-Dihydro-2H-pyran-2-ones. 3. Bicyclic and hetero-aromatic ring systems as 3-position scaffolds to bind to S1′ and S2′ of the HIV-1 protease enzyme

  摘要：

  5,6-Dihydro-2H-pyran-2-ones are potent inhibitors of HIV-1 protease, which bind to the S-1, S-2, S-1', and S-2' pockets and have a unique binding mode with the catalytic aspartyl groups and the flap region of the enzyme. Efforts to explore 3-position heterocyclic scaffolds that bind to the S-1' and S-2' pockets have provided a number of selected analogs that display high HIV-1 protease inhibitory activity, (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00332-7