3-{3-[3-((R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyloxycarbonylamino}-propionic acid | 168017-90-1

• 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: 3-{3-[3-((R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyloxycarbonylamino}-propionic acid
• CAS: 168017-90-1
• 化学式: C₂₈H₂₇N₅O₆
• 分子量: 529.552
• InChiKey: NOHKWLQPYDGXDX-VWLOTQADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.35
• 重原子数：
  39.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  149.43
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N-3-[3-(1-哌啶甲基)-苯氧基]丙胺 、 3-{3-[3-((R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyloxycarbonylamino}-propionic acid 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 生成 {2-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-ethyl}-carbamic acid 3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyl ester
  参考文献：
  名称：

  Synthesis and pharmacological evaluation of highly potent dual histamine H2 and gastrin receptor antagonists

  摘要：

  The chemical modification of the dual histamine H-2 and gastrin receptor antagonists described in our preceding paper, particularly the modification of spacers as well as the alteration of their connecting bonds at the gastrin receptor antagonist site (GA) from the amide bond to the carbamate bond, significantly improved not only their dual activity but also the GA versus CCK-A receptor selectivity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00249-1
• 作为产物：
  描述：

  Acetic acid 3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyl ester 在 氢氧化钾 、 三丁基氧化锡 作用下， 以 甲醇 、 水 为溶剂， 生成 3-{3-[3-((R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyloxycarbonylamino}-propionic acid
  参考文献：
  名称：

  Synthesis and pharmacological evaluation of highly potent dual histamine H2 and gastrin receptor antagonists

  摘要：

  The chemical modification of the dual histamine H-2 and gastrin receptor antagonists described in our preceding paper, particularly the modification of spacers as well as the alteration of their connecting bonds at the gastrin receptor antagonist site (GA) from the amide bond to the carbamate bond, significantly improved not only their dual activity but also the GA versus CCK-A receptor selectivity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00249-1