(3-(2-(1-cycloheptyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetylamino)-phenyl)-acetic acid benzyl ester | 795315-26-3

• 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: (3-(2-(1-cycloheptyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetylamino)-phenyl)-acetic acid benzyl ester
• 英文别名: Benzyl 2-[3-[[2-[5-cycloheptyl-1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]acetate
• CAS: 795315-26-3
• 化学式: C₃₈H₄₄N₄O₆
• 分子量: 652.791
• InChiKey: NZCSMBFXOBQJRT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  48
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  116
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (3-(2-(1-cycloheptyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetylamino)-phenyl)-acetic acid benzyl ester 在 palladium on activated charcoal 氢气 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 16.0h， 以96%的产率得到(3-{2-[1-cycloheptyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl]-acetylamino}phenyl)-acetic acid
  参考文献：
  名称：

  Achiral, selective CCK2 receptor antagonists based on a 1,3,5-benzotriazepine-2,4-dione template

  摘要：

  Novel, achiral 1H-1,3,5-benzotriazepine-2,4(3H,5H)-diones have been prepared and structurally characterized. These compounds are potent CCK2 receptor antagonists that display a high degree of selectivity over CCK1 receptors. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.12.047
• 作为产物：
  描述：

  (1-cycloheptyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetic acid 、 (3-aminophenyl)acetic acid benzyl ester 在 三乙胺 4-二甲氨基吡啶 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以31%的产率得到(3-(2-(1-cycloheptyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetylamino)-phenyl)-acetic acid benzyl ester
  参考文献：
  名称：

  Achiral, selective CCK2 receptor antagonists based on a 1,3,5-benzotriazepine-2,4-dione template

  摘要：

  Novel, achiral 1H-1,3,5-benzotriazepine-2,4(3H,5H)-diones have been prepared and structurally characterized. These compounds are potent CCK2 receptor antagonists that display a high degree of selectivity over CCK1 receptors. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.12.047

文献信息

• Benzotriazepine derivatives and their use as gastrin and cholecystokinin receptor ligands
  申请人：Spencer John

  公开号：US20070082892A1

  公开（公告）日：2007-04-12

  This invention relates to a compound of formula (I). The compound is useful for the treatment of gastrin related disorders.

  本发明涉及一种式（I）的化合物。该化合物可用于治疗胃泌素相关疾病。
• Achiral, selective CCK2 receptor antagonists based on a 1,3,5-benzotriazepine-2,4-dione template
  作者：John Spencer、John Gaffen、Eric Griffin、Elaine A. Harper、Ian D. Linney、Iain M. McDonald、Sonia P. Roberts、Mark E. Shaxted、Trushar Adatia、Alan Bashall

  DOI：10.1016/j.bmc.2007.12.047

  日期：2008.3.15

  Novel, achiral 1H-1,3,5-benzotriazepine-2,4(3H,5H)-diones have been prepared and structurally characterized. These compounds are potent CCK2 receptor antagonists that display a high degree of selectivity over CCK1 receptors. (C) 2007 Elsevier Ltd. All rights reserved.