tert-butyl (S)-2-((benzyloxy)carbonyl)-1-((2-cyclohexylcarbonyl)phenylcarbamoyl)ethylcarbamate | 885514-91-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl (S)-2-((benzyloxy)carbonyl)-1-((2-cyclohexylcarbonyl)phenylcarbamoyl)ethylcarbamate
• 英文别名: benzyl (3S)-4-[2-(cyclohexanecarbonyl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• CAS: 885514-91-0
• 化学式: C₂₉H₃₆N₂O₆
• 分子量: 508.615
• InChiKey: HJZDJUZFXDAEHN-DEOSSOPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  111
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tert-butyl (S)-2-((benzyloxy)carbonyl)-1-((2-cyclohexylcarbonyl)phenylcarbamoyl)ethylcarbamate 在 乙酸铵 、 溶剂黄146 、 三氟乙酸 作用下， 反应 25.0h， 生成 benzyl 2-((S)-5-cyclohexyl-2,3-dihydro-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
• 作为产物：
  描述：

  Boc-L-天冬氨酸 4-苄酯 、 (2-aminophenyl)cyclohexylmethanone 在 2-乙氧基-1-乙氧碳酰基-1,2-二氢喹啉 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以91%的产率得到tert-butyl (S)-2-((benzyloxy)carbonyl)-1-((2-cyclohexylcarbonyl)phenylcarbamoyl)ethylcarbamate
  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.