4-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-benzoic acid 2-oxo-2-phenyl-ethyl ester

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
• 英文别名: 2-oxo-2-phenylethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate；phenacyl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
• 化学式: C₂₃H₁₉NO₅
• 分子量: 389.408
• InChiKey: DTGLTRYLTCKBGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  80.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  四氢化邻苯二甲酸酐 在 potassium fluoride 、 4 A molecular sieve 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.5h， 生成 4-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
  参考文献：
  名称：

  Non-competitive inhibitors of metabotropic glutamate receptor 5 (mGluR5)

  摘要：

  Based on a pharmacophore alignment on known non-competitive mGluR5 inhibitors applying 4SCan (R) technology, a new lead series was identified and further structurally investigated. K-i's as low as around 100 nM were achieved. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.089

文献信息

• Non-competitive inhibitors of metabotropic glutamate receptor 5 (mGluR5)
  作者：Stefan Tasler、Jürgen Kraus、Stefano Pegoraro、Andrea Aschenbrenner、Elena Poggesi、Rodolfo Testa、Gianni Motta、Amedeo Leonardi

  DOI：10.1016/j.bmcl.2005.03.089

  日期：2005.6

  Based on a pharmacophore alignment on known non-competitive mGluR5 inhibitors applying 4SCan (R) technology, a new lead series was identified and further structurally investigated. K-i's as low as around 100 nM were achieved. (c) 2005 Elsevier Ltd. All rights reserved.