benzyl 2-((S)-5-cyclohexyl-2,3-dihydro-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1H-benzo[e][1,4]diazepin-3-yl)acetate | 885514-93-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: benzyl 2-((S)-5-cyclohexyl-2,3-dihydro-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1H-benzo[e][1,4]diazepin-3-yl)acetate
• 英文别名: benzyl 2-[(3S)-5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]acetate
• CAS: 885514-93-2
• 化学式: C₃₀H₃₆N₂O₄
• 分子量: 488.627
• InChiKey: BBLPUOAQQNTQBR-DEOSSOPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  36
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  76
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  benzyl 2-((S)-5-cyclohexyl-2,3-dihydro-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1H-benzo[e][1,4]diazepin-3-yl)acetate 在 4-二甲氨基吡啶 、 sodium hydroxide 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.5h， 生成 2-[(3S)-5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide
  参考文献：
  名称：

  Novel, Achiral 1,3,4-Benzotriazepine Analogues of 1,4-Benzodiazepine-Based CCK₂ Antagonists That Display High Selectivity over CCK₁ Receptors

  摘要：

  A series of 1,3,4-benzotritzepine-based CCK2 antagonists have been devised by consideration of the structural features that govern CCK receptor affinity and the receptor subtype selectivity of 1,4-benzodiazepine-based CCK2 antagonists. In contrast to the latter compounds, these novel 1.3.4-benzotriazepines are achiral, yet they display similar affinity for CCK2 receptors to the earlier molecules and are highly selective over CCK1 receptors.

  DOI：

  10.1021/jm051219x
• 作为产物：
  描述：

  Boc-L-天冬氨酸 4-苄酯 在 乙酸铵 、 sodium hydride 、 溶剂黄146 、 2-乙氧基-1-乙氧碳酰基-1,2-二氢喹啉 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 51.5h， 生成 benzyl 2-((S)-5-cyclohexyl-2,3-dihydro-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1H-benzo[e][1,4]diazepin-3-yl)acetate
  参考文献：
  名称：

  Novel, Achiral 1,3,4-Benzotriazepine Analogues of 1,4-Benzodiazepine-Based CCK₂ Antagonists That Display High Selectivity over CCK₁ Receptors

  摘要：

  A series of 1,3,4-benzotritzepine-based CCK2 antagonists have been devised by consideration of the structural features that govern CCK receptor affinity and the receptor subtype selectivity of 1,4-benzodiazepine-based CCK2 antagonists. In contrast to the latter compounds, these novel 1.3.4-benzotriazepines are achiral, yet they display similar affinity for CCK2 receptors to the earlier molecules and are highly selective over CCK1 receptors.

  DOI：

  10.1021/jm051219x

文献信息

• Novel, Achiral 1,3,4-Benzotriazepine Analogues of 1,4-Benzodiazepine-Based CCK₂ Antagonists That Display High Selectivity over CCK₁ Receptors
  作者：Iain M. McDonald、Carol Austin、Ildiko M. Buck、David J. Dunstone、Eric Griffin、Elaine A. Harper、Robert A. D. Hull、S. Barret Kalindjian、Ian D. Linney、Caroline M. R. Low、Michael J. Pether、John Spencer、Paul T. Wright、Trushar Adatia、Alan Bashall

  DOI：10.1021/jm051219x

  日期：2006.4.1

  A series of 1,3,4-benzotritzepine-based CCK2 antagonists have been devised by consideration of the structural features that govern CCK receptor affinity and the receptor subtype selectivity of 1,4-benzodiazepine-based CCK2 antagonists. In contrast to the latter compounds, these novel 1.3.4-benzotriazepines are achiral, yet they display similar affinity for CCK2 receptors to the earlier molecules and are highly selective over CCK1 receptors.