O-[(3-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)] N,N-dimethylcarbamothioate | 245741-43-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: O-[(3-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)] N,N-dimethylcarbamothioate
• CAS: 245741-43-9
• 化学式: C₁₇H₂₅NOS
• 分子量: 291.458
• InChiKey: DXCCLCSKCAOIOR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.09
• 重原子数：
  20.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  12.47
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  O-[(3-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)] N,N-dimethylcarbamothioate 在 lithium aluminium tetrahydride 、 potassium carbonate 、 三乙胺 作用下， 以 四氯化碳 、 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-(7-tert-butyltetralin-6-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：

  5,6,7,8-四氢-2-萘酚 在 磷酸 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 O-[(3-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)] N,N-dimethylcarbamothioate
  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