tert-butyl (2-(N-(2-benzoyl-4-chlorophenyl)cyclobutanecarboxamido)-3-(tert-butylamino)-3-oxopropyl)carbamate | 1421688-19-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl (2-(N-(2-benzoyl-4-chlorophenyl)cyclobutanecarboxamido)-3-(tert-butylamino)-3-oxopropyl)carbamate
• CAS: 1421688-19-8
• 化学式: C₃₀H₃₈ClN₃O₅
• 分子量: 556.102
• InChiKey: CGSBWYYORKTLQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.51
• 重原子数：
  39.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  104.81
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (2-(N-(2-benzoyl-4-chlorophenyl)cyclobutanecarboxamido)-3-(tert-butylamino)-3-oxopropyl)carbamate 在 三氟乙酸 作用下， 以 1,2-二氯乙烷 为溶剂， 以22 mg的产率得到N-tert-butyl-7-chloro-1-(cyclobutanecarbonyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepine-2-carboxamide
  参考文献：
  名称：

  Multicomponent Synthesis of Diverse 1,4-Benzodiazepine Scaffolds

  摘要：

  The 1,4-benzodiazepine (BDZ) scaffold is of particular interest in drug design due to a balanced ensemble of beneficial physicochemical properties including a semirigid and compact diazepine ring with spatial placements of several substituents, combined with low number of rotatable bonds, hydrogen bond donors and acceptors, and intermediate lipophilicity. As an alternative to traditional multistep sequential syntheses, we designed routes employing one-pot MCRs to accelerate access diverse BDZ scaffolds in two or three steps.

  DOI：

  10.1021/ol302837h
• 作为产物：
  描述：

  异氰酸叔丁酯 、 环丁基甲酸 、 N-叔丁氧羰基-2-氨基乙醛 、 2-氨基-5-氯二苯甲酮 以 甲醇 为溶剂， 反应 0.5h， 生成 tert-butyl (2-(N-(2-benzoyl-4-chlorophenyl)cyclobutanecarboxamido)-3-(tert-butylamino)-3-oxopropyl)carbamate
  参考文献：
  名称：

  Multicomponent Synthesis of Diverse 1,4-Benzodiazepine Scaffolds

  摘要：

  The 1,4-benzodiazepine (BDZ) scaffold is of particular interest in drug design due to a balanced ensemble of beneficial physicochemical properties including a semirigid and compact diazepine ring with spatial placements of several substituents, combined with low number of rotatable bonds, hydrogen bond donors and acceptors, and intermediate lipophilicity. As an alternative to traditional multistep sequential syntheses, we designed routes employing one-pot MCRs to accelerate access diverse BDZ scaffolds in two or three steps.

  DOI：

  10.1021/ol302837h