6,7,7a,8-tetrahydro-7-<<2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1-(3-phenylpropyl)imidazo<1,2-a>indol-9-yl>methyl>quinazolino<3,2-a><1,4>benzodiazepine-5,13-dione | 102743-52-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 6,7,7a,8-tetrahydro-7-<<2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1-(3-phenylpropyl)imidazo<1,2-a>indol-9-yl>methyl>quinazolino<3,2-a><1,4>benzodiazepine-5,13-dione
• CAS: 102743-52-2
• 化学式: C₄₀H₄₁N₅O₄
• 分子量: 655.797
• InChiKey: SVCXFFJDTMPCSB-AVUPAOTJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.51
• 重原子数：
  49.0
• 可旋转键数：
  8.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  105.22
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  苯丙醛 、 阿斯普尼辛 在 sodium cyanoborohydride 作用下， 以 溶剂黄146 为溶剂， 反应 60.0h， 以92%的产率得到6,7,7a,8-tetrahydro-7-<<2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1-(3-phenylpropyl)imidazo<1,2-a>indol-9-yl>methyl>quinazolino<3,2-a><1,4>benzodiazepine-5,13-dione
  参考文献：
  名称：

  Cholecystokinin antagonists. Synthesis of asperlicin analogs with improved potency and water solubility

  摘要：

  Seventeen analogues of the selective, competitive cholecystokinin (CCK) antagonist asperlicin 1 were prepared. These compounds were tested as inhibitors of the binding of [125I]CCK to rat pancreas and guinea pig brain receptors. Compounds 4, 7, and 8 were more potent than asperlicin on the pancreatic CCK receptor. One analogue, 17, displayed potency equivalent to asperlicin on the pancreas CCK receptor and showed a marked improvement in aqueous solubility, thereby facilitating the use of this class of CCK antagonists in physiological and pharmacological studies.

  DOI：

  10.1021/jm00160a024