3-benzyl-5-cyclohexyl-1-(3-(N-phthaloyl)propyl)-1H-1,3,4-benzotriazepin-2(3H)-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 3-benzyl-5-cyclohexyl-1-(3-(N-phthaloyl)propyl)-1H-1,3,4-benzotriazepin-2(3H)-one
• 英文别名: 2-[3-(3-Benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)propyl]isoindole-1,3-dione
• 化学式: C₃₂H₃₂N₄O₃
• 分子量: 520.631
• InChiKey: XNPOLILDQDNYFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  39
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  73.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-benzyl-5-cyclohexyl-1-(3-(N-phthaloyl)propyl)-1H-1,3,4-benzotriazepin-2(3H)-one 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 2.0h， 生成 1-(3-aminopropyl)-3-benzyl-5-cyclohexyl-1H-1,3,4-benzotriazepin-2(3H)-one
  参考文献：
  名称：

  Discovery and Characterization of Novel, Potent, Non-Peptide Parathyroid Hormone-1 Receptor Antagonists

  摘要：

  A 1,3,4-benzotriazepine was identified as a suitable lead in our effort toward obtaining a non-peptide parathyroid hormone-1 receptor (PTHIR) antagonist. A process of optimization afforded derivatives displaying nanomolar PTHIR affinity, a representative example of which behaved as a PTHIR antagonist in cell-based cyclic adenosine monophosphate (cAMP) assays, with selectivity over PTH2 receptors.

  DOI：

  10.1021/jm0707626
• 作为产物：
  描述：

  3-benzyl-5-cyclohexyl-1H-1,3,4-benzotriazepin-2(3H)-one 、 N-(3-溴丙基)苯二胺 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以28%的产率得到3-benzyl-5-cyclohexyl-1-(3-(N-phthaloyl)propyl)-1H-1,3,4-benzotriazepin-2(3H)-one
  参考文献：
  名称：

  Discovery and Characterization of Novel, Potent, Non-Peptide Parathyroid Hormone-1 Receptor Antagonists

  摘要：

  A 1,3,4-benzotriazepine was identified as a suitable lead in our effort toward obtaining a non-peptide parathyroid hormone-1 receptor (PTHIR) antagonist. A process of optimization afforded derivatives displaying nanomolar PTHIR affinity, a representative example of which behaved as a PTHIR antagonist in cell-based cyclic adenosine monophosphate (cAMP) assays, with selectivity over PTH2 receptors.

  DOI：

  10.1021/jm0707626

文献信息

• Discovery and Characterization of Novel, Potent, Non-Peptide Parathyroid Hormone-1 Receptor Antagonists
  作者：Iain M. McDonald、Carol Austin、Ildiko M. Buck、David J. Dunstone、John Gaffen、Eric Griffin、Elaine A. Harper、Robert A. D. Hull、S. Barret Kalindjian、Ian D. Linney、Caroline M. R. Low、Dipa Patel、Michael J. Pether、Michelle Raynor、Sonia P. Roberts、Mark E. Shaxted、John Spencer、Katherine I. M. Steel、David A. Sykes、Paul T. Wright、Wei Xun

  DOI：10.1021/jm0707626

  日期：2007.10.1

  A 1,3,4-benzotriazepine was identified as a suitable lead in our effort toward obtaining a non-peptide parathyroid hormone-1 receptor (PTHIR) antagonist. A process of optimization afforded derivatives displaying nanomolar PTHIR affinity, a representative example of which behaved as a PTHIR antagonist in cell-based cyclic adenosine monophosphate (cAMP) assays, with selectivity over PTH2 receptors.