N-(5-(2-(benzyl(1-(4-((6-(4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1H)-yl)hexyl)oxy)phenyl)propan-2-yl)amino)-1-hydroxyethyl)-2-(benzyloxy)phenyl)formamide | 1529809-14-0

• 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: N-(5-(2-(benzyl(1-(4-((6-(4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1H)-yl)hexyl)oxy)phenyl)propan-2-yl)amino)-1-hydroxyethyl)-2-(benzyloxy)phenyl)formamide
• 英文别名: N-[5-[2-[benzyl-[1-[4-[6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
• CAS: 1529809-14-0
• 化学式: C₅₄H₆₄N₄O₇
• 分子量: 881.125
• InChiKey: UGNISDGXJUZCCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.01
• 重原子数：
  65.0
• 可旋转键数：
  24.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  122.16
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  N-(5-(2-(benzyl(1-(4-((6-(4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1H)-yl)hexyl)oxy)phenyl)propan-2-yl)amino)-1-hydroxyethyl)-2-(benzyloxy)phenyl)formamide 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、2.76 MPa 条件下， 以60%的产率得到N-(5-(2-((1-(4-((6-(4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1H)-yl)hexyl)oxy)phenyl)propan-2-yl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)formamide
  参考文献：
  名称：

  Design, synthesis and evaluation of dual pharmacology β2-adrenoceptor agonists and PDE4 inhibitors

  摘要：

  A novel series of formoterol-phthalazinone hybrids were synthesised and evaluated as dual pharmacology beta(2)-adrenoceptor agonists and PDE4 inhibitors. Most of the hybrids displayed high beta(2)-adrenoceptor agonist and moderate PDE4 inhibitory activities. The most potent compound, (R, R)-11c, exhibited agonist (EC50 = 1.05 nM, pEC(50) = 9.0) and potent PDE4B2 inhibitory activities (IC50 = 0.092 mu M). (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.11.028
• 作为产物：
  描述：

  氯化苄 在 sodium tetrahydroborate 、 二甲基硫 、 platinum on carbon 、 氢气 、 溴 、 乙酸酐 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 水 、 溶剂黄146 、 丙酮 为溶剂， 反应 4.0h， 生成 N-(5-(2-(benzyl(1-(4-((6-(4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1H)-yl)hexyl)oxy)phenyl)propan-2-yl)amino)-1-hydroxyethyl)-2-(benzyloxy)phenyl)formamide
  参考文献：
  名称：

  Design, synthesis and evaluation of dual pharmacology β2-adrenoceptor agonists and PDE4 inhibitors

  摘要：

  A novel series of formoterol-phthalazinone hybrids were synthesised and evaluated as dual pharmacology beta(2)-adrenoceptor agonists and PDE4 inhibitors. Most of the hybrids displayed high beta(2)-adrenoceptor agonist and moderate PDE4 inhibitory activities. The most potent compound, (R, R)-11c, exhibited agonist (EC50 = 1.05 nM, pEC(50) = 9.0) and potent PDE4B2 inhibitory activities (IC50 = 0.092 mu M). (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.11.028