1,1-dimethylethyl <1-<(4-hydroxyphenyl)methyl>-2-oxo-2-<2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)3-oxo-9-<(5,6,7,13-tetrahydro-5,13-dioxoquinazolino<3,2-a><1,4>benzodiazepin-7-yl)methyl>-1H-imidazo-<1,2-a>indol010yl>ethyl>carbonic acid ester | 103241-32-3

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1,1-dimethylethyl <1-<(4-hydroxyphenyl)methyl>-2-oxo-2-<2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)3-oxo-9-<(5,6,7,13-tetrahydro-5,13-dioxoquinazolino<3,2-a><1,4>benzodiazepin-7-yl)methyl>-1H-imidazo-<1,2-a>indol010yl>ethyl>carbonic acid ester
• CAS: 103241-32-3
• 化学式: C₄₅H₄₆N₆O₈
• 分子量: 798.896
• InChiKey: YUARUTVNTPYUID-AJECSCDJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.22
• 重原子数：
  59.0
• 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：
  183.4
• 氢给体数：
  4.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 23.0 ℃ 、330.95 kPa 条件下， 反应 4.5h， 以98%的产率得到1,1-dimethylethyl <1-<(4-hydroxyphenyl)methyl>-2-oxo-2-<2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)3-oxo-9-<(5,6,7,13-tetrahydro-5,13-dioxoquinazolino<3,2-a><1,4>benzodiazepin-7-yl)methyl>-1H-imidazo-<1,2-a>indol010yl>ethyl>carbonic acid ester
  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