1-[(2-methylsulfonylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile | 1350320-54-5

• 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: 1-[(2-methylsulfonylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
• CAS: 1350320-54-5
• 化学式: C₁₈H₁₈N₂O₃S₂
• 分子量: 374.485
• InChiKey: HHHDJNBZVGDHTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  121
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1H-2-苯并硫代吡喃-4-甲腈,5,6,7,8-四氢-3-氨基-1-硫代- 在 potassium carbonate 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 7.0h， 生成 1-[(2-methylsulfonylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
  参考文献：
  名称：

  Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11β-hydroxydehydrogenase 1 (11β-HSD1)

  摘要：

  Derived from the HTS hit 1, a series of hydroxyisoquinolines was discovered as potent and selective 11 beta-HSD1 inhibitors with good cross species activity. Optimization of substituents at the 1 and 4 positions of the isoquinoline group in addition to the core modifications, with a special focus on enhancing metabolic stability and aqueous solubility, resulted in the identification of several compounds as potent advanced leads. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.058