2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-one
• 化学式: C₁₆H₂₁NO
• mdl: MFCD17999135
• 分子量: 243.349
• InChiKey: AQIVSOKZAAWVIP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.562
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-one 在 盐酸羟胺 、 sodium acetate 作用下， 以 甲醇 、 水 为溶剂， 生成 、
  参考文献：
  名称：

  Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists

  摘要：

  Hit-to-lead optimization of a HTS hit led to new carbamoyloxime derivatives. After identification of an advanced hit (8d) the CYP enzyme inhibitory activity of this class of compounds was successfully eliminated. Systematic exploration of different parts of the advanced hit led us to some promising lead compounds with mGluR5 affinities comparable to that of MPEP. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.075
• 作为产物：
  描述：

  四氢异喹啉 、 聚合甲醛 、 环己酮 在 溶剂黄146 作用下， 反应 10.0h， 生成 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-one
  参考文献：
  名称：

  Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists

  摘要：

  Hit-to-lead optimization of a HTS hit led to new carbamoyloxime derivatives. After identification of an advanced hit (8d) the CYP enzyme inhibitory activity of this class of compounds was successfully eliminated. Systematic exploration of different parts of the advanced hit led us to some promising lead compounds with mGluR5 affinities comparable to that of MPEP. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.075