1-allyl-2-(4-tert-butoxybenzyl)-4-(4-methoxybenzyl)-7-nitro-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-3-one | 1168016-14-5

• 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: 1-allyl-2-(4-tert-butoxybenzyl)-4-(4-methoxybenzyl)-7-nitro-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-3-one
• 英文别名: (2S)-4-[(4-methoxyphenyl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-7-nitro-1-prop-2-enyl-2,5-dihydro-1,4-benzodiazepin-3-one
• CAS: 1168016-14-5
• 化学式: C₃₁H₃₅N₃O₅
• 分子量: 529.636
• InChiKey: AAPIRZOMGMPFEW-LJAQVGFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  87.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-(4-tert-butoxybenzyl)-4-(4-methoxybenzyl)-7-nitro-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-3-one 、 3-溴丙烯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 以52%的产率得到1-allyl-2-(4-tert-butoxybenzyl)-4-(4-methoxybenzyl)-7-nitro-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-3-one
  参考文献：
  名称：

  Synthesis and modifications of a small library of 1,4-benzodiazepin-3-ones toward potential inhibitors of the collagen—von Willebrand Factor interaction

  摘要：

  A library of 1,4-benzodiazepin-3-one-based turn mimetics were synthesized and tested for their antithrombotic abilities. These mimetics are designed to incorporate amino acid side chains of the previously reported paratope of the inhibitory anti-von Willebrand Factor antibody 82D6A3. Modifications were performed oil the scaffolds by alkylation of the N-1-position and acylation of the reduced nitro group. Hereby the number of functional groups incorporated oil the core was expanded. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.03.095

文献信息

• Synthesis and modifications of a small library of 1,4-benzodiazepin-3-ones toward potential inhibitors of the collagen—von Willebrand Factor interaction
  作者：Tiny Deschrijver、Peter Verwilst、Katleen Broos、Hans Deckmyn、Wim Dehaen、Wim M. De Borggraeve

  DOI：10.1016/j.tet.2009.03.095

  日期：2009.6

  A library of 1,4-benzodiazepin-3-one-based turn mimetics were synthesized and tested for their antithrombotic abilities. These mimetics are designed to incorporate amino acid side chains of the previously reported paratope of the inhibitory anti-von Willebrand Factor antibody 82D6A3. Modifications were performed oil the scaffolds by alkylation of the N-1-position and acylation of the reduced nitro group. Hereby the number of functional groups incorporated oil the core was expanded. (C) 2009 Elsevier Ltd. All rights reserved.