2-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine | 29476-06-0

• 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: 2-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
• 英文别名: 2-Methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin；2-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine
• CAS: 29476-06-0
• 化学式: C₁₆H₁₈N₂
• 分子量: 238.332
• InChiKey: AACUOXBEBGHUDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  24.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine 在 重水 作用下， 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Ring contractions of dihydro- and tetrahydro-1,5-benzodiazepines in electron ionization mass spectrometry

  摘要：

  AbstractElectron ionization mass spectra of a series of 2,4‐disubstituted dihydro‐ and tetrahydro‐1,5‐benzodiazepines are discussed. The fragmentation of these compounds is dominated by ring contractions of diazepine, which give both five‐ and six‐membered rings, benzimidazoles and quinoxalines. Tetrahydro compounds showed a tendency to eliminate one nitrogen from the ring system and give quinoline rings through NH2 and NH4 eliminations. The electron ionization spectra of cis and trans isomers of tetrahydro compounds are identical.

  DOI：

  10.1002/oms.1210221004

文献信息

• Synthesis and antitumor activity of diazepine derivatives and their structural analogs
  作者：T. A. Andreyanova、A. S. Sokolova、T. S. Safonova

  DOI：10.1007/bf02645990

  日期：1998.7

  nonbranched alkyl chains, to obtain perhydrodiazepine derivatives Ib-If . For comparative biological investigation, we have also synthesized two perhydrediazepines (Ig, Ih); containing residues of p-bromobenzoic and acrylic acids, and the corresponding ethylenediamine derivative (Rid). We have also synthesized two derivatives of diaminoalkanes (Ilif, Rig) and a derivative of 1,2-diaminocyclohexane (IV) in

  在我们之前寻找抗肿瘤药物的工作 [1] 的延续中，我们合成了一系列含有 ct 和 I8-卤代烷酸残基的二氮杂衍生物和二氨基烷烃。化合物 Ia、IIa-lie 和 Ilia 使用全氢 1,4-二氮杂、1H-2,3,4,5-四氢 1,5-苯二氮卓类和乙二胺与 15-丙酸在二氯甲烷或乙醚中的相互作用获得碳酸氢钠的存在。为了揭示抗肿瘤活性对酰基残基结构和该残基中溴原子位置的依赖性，我们使用了以具有支链和非支链烷基链的ct-溴烷酸氯酐为代表的各种酰化剂来获得全氢二氮杂导数 Ib-If 。对于比较生物学研究，我们还合成了两种全氢二氮杂 (Ig, Ih)；含有对溴苯甲酸和丙烯酸的残基，以及相应的乙二胺衍生物 (Rid)。我们还合成了两种二氨基烷烃衍生物 (Ilif, Rig) 和一种 1,2-二氨基环己烷 (IV) 衍生物，以研究 13-溴丙酰基残基之间链中亚甲基单元的数量对抗肿瘤活性的影响. 据报道 [2]
• Ring contractions of dihydro- and tetrahydro-1,5-benzodiazepines in electron ionization mass spectrometry
  作者：Wen-Gang Chai、Guang-Hui Wang、Sheng Jin、Zu-Ming Lin、Ping Liu

  DOI：10.1002/oms.1210221004

  日期：1987.10

  AbstractElectron ionization mass spectra of a series of 2,4‐disubstituted dihydro‐ and tetrahydro‐1,5‐benzodiazepines are discussed. The fragmentation of these compounds is dominated by ring contractions of diazepine, which give both five‐ and six‐membered rings, benzimidazoles and quinoxalines. Tetrahydro compounds showed a tendency to eliminate one nitrogen from the ring system and give quinoline rings through NH2 and NH4 eliminations. The electron ionization spectra of cis and trans isomers of tetrahydro compounds are identical.