3-[3-(1-{[Isopropyl-(4-methoxy-phenyl)-carbamoyl]-methyl}-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzoic acid tert-butyl ester | 173459-74-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-[3-(1-{[Isopropyl-(4-methoxy-phenyl)-carbamoyl]-methyl}-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzoic acid tert-butyl ester
• CAS: 173459-74-0
• 化学式: C₃₉H₄₁N₅O₆
• 分子量: 675.784
• InChiKey: SJPWLXNDUXDNQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.42
• 重原子数：
  50.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  129.64
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  3-[3-(1-{[Isopropyl-(4-methoxy-phenyl)-carbamoyl]-methyl}-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzoic acid tert-butyl ester 在 三氟乙酸 作用下， 生成 3-[[1-[2-(4-methoxy-N-propan-2-ylanilino)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
  参考文献：
  名称：

  1,4-Benzodiazepine Peripheral Cholecystokinin (CCK-A) Receptor Agonists

  摘要：

  A series of 1,4-benzodiazepines, N-1-substituted with an N-lisopropyl-N-phenvlacetamide moiety, was synthesized and screened fur CCK-A agonist activity. In vitro agonist activity on isolated guinea Fig gallbladder along with in vivo induction of satiety following intraperitoneal administration in a rat feeding assay was demonstrated. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00164-0
• 作为产物：
  描述：

  2-bromo-N-isopropyl-N-(4-methoxy-phenyl)-acetamide 在 钯 氢气 、 sodium hydride 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 3-[3-(1-{[Isopropyl-(4-methoxy-phenyl)-carbamoyl]-methyl}-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzoic acid tert-butyl ester
  参考文献：
  名称：

  1,4-Benzodiazepine Peripheral Cholecystokinin (CCK-A) Receptor Agonists

  摘要：

  A series of 1,4-benzodiazepines, N-1-substituted with an N-lisopropyl-N-phenvlacetamide moiety, was synthesized and screened fur CCK-A agonist activity. In vitro agonist activity on isolated guinea Fig gallbladder along with in vivo induction of satiety following intraperitoneal administration in a rat feeding assay was demonstrated. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00164-0