2-Hydroxy-N-phenyl-2-(4,5,6,7-tetrahydro-1H-[1,3]diazepin-2-yl)-thiopropionamide | 439863-90-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮卓类
• 英文名称: 2-Hydroxy-N-phenyl-2-(4,5,6,7-tetrahydro-1H-[1,3]diazepin-2-yl)-thiopropionamide
• 英文别名: 2-hydroxy-N-phenyl-2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)propanimidothioate
• CAS: 439863-90-8
• 化学式: C₁₄H₁₉N₃OS
• 分子量: 277.39
• InChiKey: OKPBXZOPHCSKIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  59.6
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Hydroxy-N-phenyl-2-(4,5,6,7-tetrahydro-1H-[1,3]diazepin-2-yl)-thiopropionamide 在 sodium hydride 、 silver nitrate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 2-(4'-phenylimino-5'-methyl-1',3'-oxathiolan-5'-ylo)perhydro-1,3-diazepin-2-ylium nitrate
  参考文献：
  名称：

  Zwitterionic Compounds in the Synthesis of Water-Soluble 1,3-Oxathiolane Derivatives

  摘要：

  Perhydropyrimidin-2-ylium and perhydro-1,3-diazepin-2-ylium iodides with linked 1,3-oxathiolane ring were obtained. These new, water-soluble derivatives of 1,3-oxathiolane were prepared by cyclocondensation of diiodomethane with appropriate zwitterionic derivatives of 2-hydroxypropionic acid. The iodides were exploited in metathesis process with various anions.

  DOI：

  10.1055/s-2005-872168
• 作为产物：
  描述：

  四亚甲基二胺 、 2-anilino-2-methoxy-3-oxothiobutanoic acid anilide 以 甲苯 为溶剂， 反应 0.08h， 生成 2-Hydroxy-N-phenyl-2-(4,5,6,7-tetrahydro-1H-[1,3]diazepin-2-yl)-thiopropionamide
  参考文献：
  名称：

  两性离子化合物与异氰酸酯和硫光气反应合成杂环体系

  摘要：

  各种异氰酸酯或硫光气与两性离子嘧啶鎓和 1,3-二氮杂鎓衍生物的反应导致形成异常取代的 [1,3] 恶唑并​​ [3,4-α] 嘧啶和新型杂环系统，如 [1,3]恶唑-lo[3,4-a][1,3]二氮杂。

  DOI：

  10.1055/s-2002-34866

文献信息

• New Tricyclic Ring Systems of Fused 1,4-Diazepines
  作者：Barbara Zaleska、Marcin Karelus、Pawe Serda

  DOI：10.1055/s-0029-1218710

  日期：2010.5

  New heterocyclic systems of pyrimido[1,2-d][1,4]diazepine, [1,4]diazepino[7,1-b]quinazoline, and [1,4]diazepino[1,7-a][1,3]diazepine were obtained in specific reactions of DMAD with zwitterionic compounds. pyrimido[1,2-d][1,4]diazepine - [1,4]diazepino[7,1-b]quinazoline - [1,4]diazepino[1,7-a][1,3]diazepine - triazatricy­clo[7.2.1.0³,8]dodec-7-ene - DMAD

  嘧啶并[1,2的新杂环体系d ] [1,4]二氮杂，[1,4]二氮杂并[7,1- b ]喹唑啉，和[1,4]二氮杂并[1,7-一个] [1 ，3]二氮杂卓是在DMAD与两性离子化合物的特定反应中获得的。 嘧啶基[1,2- d ] [1,4]二氮杂卓-[1,4]二氮杂卓[7,1- b ]喹唑啉-[1,4]二氮杂卓[1,7- a ] [1,3]二氮杂卓-三氮三环[7.2.1.0³ ，8 ] dodec -7-ene-DMAD
• Synthesis of Heterocyclic Systems by the Reaction of Zwitterionic Compounds with Isocyanates and Thiophosgene
  作者：Barbara Zaleska、Marcin Karelus

  DOI：10.1055/s-2002-34866

  日期：——

  The reaction of various isocyanates or thiophosgene with zwitterionic pyrimidinylium and 1,3-diazepinylium derivatives has led to the formation of unusually substituted [1,3]oxazolo[3,4-α]pyrimidines and novel heterocyclic system such as [1,3]oxazo-lo[3,4-a][1,3]diazepine.

  各种异氰酸酯或硫光气与两性离子嘧啶鎓和 1,3-二氮杂鎓衍生物的反应导致形成异常取代的 [1,3] 恶唑并​​ [3,4-α] 嘧啶和新型杂环系统，如 [1,3]恶唑-lo[3,4-a][1,3]二氮杂。
• Zwitterionic Compounds in the Synthesis of Water-Soluble 1,3-Oxathiolane Derivatives
  作者：Barbara Zaleska、Marcin Karelus、Ewelina Zadora、Hanna Kruszewska

  DOI：10.1055/s-2005-872168

  日期：——

  Perhydropyrimidin-2-ylium and perhydro-1,3-diazepin-2-ylium iodides with linked 1,3-oxathiolane ring were obtained. These new, water-soluble derivatives of 1,3-oxathiolane were prepared by cyclocondensation of diiodomethane with appropriate zwitterionic derivatives of 2-hydroxypropionic acid. The iodides were exploited in metathesis process with various anions.