ethyl 3-methyl-4-oxo-4-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)butanoate | 1367306-17-9

• 英文名称: ethyl 3-methyl-4-oxo-4-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)butanoate
• CAS: 1367306-17-9
• 化学式: C₂₀H₂₉NO₄
• 分子量: 347.455
• InChiKey: JMJBPBUCQFERBT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.32
• 重原子数：
  25.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  55.84
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  ethyl 3-methyl-4-oxo-4-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)butanoate 、 肼 以 异丙醇 为溶剂， 生成 5-methyl-6-[4-(3-pyrrolidin-1-yl-propoxy)-phenyl]-4,5-dihydro-2H-pyridazin-3-one
  参考文献：
  名称：

  4,5-Dihydropyridazin-3-one derivatives as histamine H3 receptor inverse agonists

  摘要：

  H3R structure-activity relationships for a new class of 4,5-dihydropyridazin-3-one H3R antagonists/inverse agonists are disclosed. Modification of the 4,5-dihydropyridazinone moiety to block in vivo metabolism identified 4,4-dimethyl-6-{4-[3-((R)-2-methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one 22 as a lead candidate demonstrating potent in vivo functional H3R antagonism in the rat dipsogenia model and robust wake promoting activity in the rat EEG/EMG model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.037
• 作为产物：
  描述：

  4-(4-methoxyphenyl)-3-methyl-4-oxobutyric acid ethyl ester 在 三溴化硼 、 potassium carbonate 作用下， 以 二氯甲烷 、 丙酮 、 乙腈 为溶剂， 生成 ethyl 3-methyl-4-oxo-4-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)butanoate
  参考文献：
  名称：

  4,5-Dihydropyridazin-3-one derivatives as histamine H3 receptor inverse agonists

  摘要：

  H3R structure-activity relationships for a new class of 4,5-dihydropyridazin-3-one H3R antagonists/inverse agonists are disclosed. Modification of the 4,5-dihydropyridazinone moiety to block in vivo metabolism identified 4,4-dimethyl-6-{4-[3-((R)-2-methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one 22 as a lead candidate demonstrating potent in vivo functional H3R antagonism in the rat dipsogenia model and robust wake promoting activity in the rat EEG/EMG model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.037