benzyl N-[2-oxo-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate | 168162-00-3

• 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 N-[2-oxo-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
• CAS: 168162-00-3
• 化学式: C₂₆H₃₁N₅O₄Si
• 分子量: 505.649
• InChiKey: OWMITSTWWDEJNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.24
• 重原子数：
  36.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  106.84
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  benzyl N-[2-oxo-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate 在 palladium on activated charcoal 水 、 氢气 、 氢气 、 sodium hydride 作用下， 生成 N-((3RS)-1-tert-Butylcarbonylmethyl-2,3-dihydro-5-(4-imidazolyl)-2-oxo-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)urea
  参考文献：
  名称：

  Synthesis and biological activity of 5-heteroaryl benzodiazepines: analogues of YM022

  摘要：

  A novel series of analogues of the potent gastrin/CCK-B receptor antagonist YM022 have been prepared which incorporate 5- and 6-membered heteroaromatic rings in the benzodiazepine 5-position. The 5-(2-pyridyl) derivatives in particular retained good in vitro and in vivo potency and one such compound 9i was shown to inhibit acid secretion after oral dosing in dogs. improved bioavailability for 9i over the 5-phenyl analogue, 9h was demonstrated in rats.

  DOI：

  10.1016/0960-894x(95)00557-a
• 作为产物：
  描述：

  2-(1H-苯并[d][1,2,3]噻唑-1-基)-2-(((苄氧基)羰基)氨基)乙酸 在 氨 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 甲醇 为溶剂， 生成 benzyl N-[2-oxo-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
  参考文献：
  名称：

  Synthesis and biological activity of 5-heteroaryl benzodiazepines: analogues of YM022

  摘要：

  A novel series of analogues of the potent gastrin/CCK-B receptor antagonist YM022 have been prepared which incorporate 5- and 6-membered heteroaromatic rings in the benzodiazepine 5-position. The 5-(2-pyridyl) derivatives in particular retained good in vitro and in vivo potency and one such compound 9i was shown to inhibit acid secretion after oral dosing in dogs. improved bioavailability for 9i over the 5-phenyl analogue, 9h was demonstrated in rats.

  DOI：

  10.1016/0960-894x(95)00557-a