6,7-Dichloro-2-cyclopentyl-5-[3-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-benzyloxy]-indan-1-one | 866823-99-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 6,7-Dichloro-2-cyclopentyl-5-[3-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-benzyloxy]-indan-1-one
• CAS: 866823-99-6
• 化学式: C₂₆H₂₉BCl₂O₄
• 分子量: 487.231
• InChiKey: BEXQLBBMKWVAGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.89
• 重原子数：
  33.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  6,7-Dichloro-2-cyclopentyl-5-[3-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-benzyloxy]-indan-1-one 、 alkaline earth salt of/the/ methylsulfuric acid 在 bis-triphenylphosphine-palladium(II) chloride 、 potassium carbonate 、 lithium hydroxide 作用下， 以 甲醇 、 甲苯 、 四氢呋喃 为溶剂， 反应 66.0h， 生成 5-(3-{[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy] methyl}phenyl)nicotinic acid
  参考文献：
  名称：

  Biphenyl-indanones: Allosteric potentiators of the metabotropic glutamate subtype 2 receptor

  摘要：

  We have identified and synthesized a series of biphenyl-carboxylic acid indanones as allosteric potentiators of the metabotropic glutamate receptor 2. Structure-activity relationship studies directed toward improving the potency and the brain to plasma ratio of the initial lead led to the discovery of 5 and 23 (EC50 = 111 and 5 nM, respectively). (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.062
• 作为产物：
  描述：

  6,7-dichloro-2-cyclopentyl-5-hydroxy-indan-1-one 、 3-溴甲基苯硼酸新戊二醇酯 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 18.0h， 生成 6,7-Dichloro-2-cyclopentyl-5-[3-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-benzyloxy]-indan-1-one
  参考文献：
  名称：

  Biphenyl-indanones: Allosteric potentiators of the metabotropic glutamate subtype 2 receptor

  摘要：

  We have identified and synthesized a series of biphenyl-carboxylic acid indanones as allosteric potentiators of the metabotropic glutamate receptor 2. Structure-activity relationship studies directed toward improving the potency and the brain to plasma ratio of the initial lead led to the discovery of 5 and 23 (EC50 = 111 and 5 nM, respectively). (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.062