N-[1-(1-Adamantylmethyl)-2,4-dioxo-5-(3-methylbut-1-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]-N'-[3-(N,N-dimethylamino)phenyl]urea

• 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: N-[1-(1-Adamantylmethyl)-2,4-dioxo-5-(3-methylbut-1-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]-N'-[3-(N,N-dimethylamino)phenyl]urea
• 英文别名: 1-[5-(1-Adamantylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
• 化学式: C₃₄H₄₅N₅O₃
• 分子量: 571.763
• InChiKey: UHAJNGSVLLEFEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  85
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-Adamantan-1-ylmethyl-5-(3-methyl-butyl)-3-(phenyl-hydrazono)-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione 在 锌 作用下， 以 溶剂黄146 为溶剂， 生成 N-[1-(1-Adamantylmethyl)-2,4-dioxo-5-(3-methylbut-1-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]-N'-[3-(N,N-dimethylamino)phenyl]urea
  参考文献：
  名称：

  Synthesis and evaluation of novel 1,5-Benzodiazepines as potent and selective CCK-B ligands. Effect of the substitution of the N-5 phenyl with alkyl groups

  摘要：

  The synthesis and biological evaluation of both 3-ureido and 3-carbamate derivatives of 1,5-benzodiazepines bearing bulky alkyl substituents at N-1 and N-5 positions is reported. Their activity as CCK-B receptor antagonists is discussed and compared with the related N-5-phenyl derivatives. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00544-6

文献信息

• Synthesis and evaluation of novel 1,5-Benzodiazepines as potent and selective CCK-B ligands. Effect of the substitution of the N-5 phenyl with alkyl groups
  作者：Gabriella Finizia、Daniele Donati、Beatrice Oliosi、Maria Elvira Tranquillini、Antonella Ursini

  DOI：10.1016/s0960-894x(96)00544-6

  日期：1996.12

  The synthesis and biological evaluation of both 3-ureido and 3-carbamate derivatives of 1,5-benzodiazepines bearing bulky alkyl substituents at N-1 and N-5 positions is reported. Their activity as CCK-B receptor antagonists is discussed and compared with the related N-5-phenyl derivatives. Copyright (C) 1996 Elsevier Science Ltd