(5R,6R)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide | 134673-37-3

• 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: (5R,6R)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
• CAS: 134673-37-3；134673-44-2
• 化学式: C₁₉H₁₉N₃S
• 分子量: 321.446
• InChiKey: HJBMTSFCVBTNOF-WMZOPIPTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  73.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (5R,6R)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 1.5h， 生成 (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
  参考文献：
  名称：

  Isomerization of substituted tricyclic 4,5-dihydropyrazoles

  摘要：

  The acid and base catalyzed isomerization of some tricyclic 2-pyrazolines with N-Carbamoyl-, N-thiocarbamoyl- and N-phenyl substituents was investigated. Starting from cis or trans 3-H, 3a-H diastereomers, equilibrium mixtures of cis and tl ans diastereomers were prepared which were separated and subsequently studied by H-1 NMR and C-13 NMR spectroscopy. A mechanism for the isomerization of the pyrazolines is suggested, supported by a deuterium exchange at C-3a.

  DOI：

  10.1007/bf00807038
• 作为产物：
  描述：

  (E)-2-benzylidene-1-benzosuberone 、 氨基硫脲 在 盐酸 作用下， 以 乙醇 为溶剂， 以65%的产率得到(5R,6R)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
  参考文献：
  名称：

  Szoelloesy, Aron; Toth, Gabor; Lorand, Tamas, Journal of the Chemical Society. Perkin transactions II, 1991, # 4, p. 489 - 493

  摘要：

  DOI：

文献信息

• SZOLLOSY, ARON;TOTH, GABOR;LORAND, TAMAS;KONYA, TIBOR;ARADI, FERENC;LEVAI+, J. CHEM. SOC. PERKIN TRANS. PT 2,(1991) N, C. 489-493
  作者：SZOLLOSY, ARON、TOTH, GABOR、LORAND, TAMAS、KONYA, TIBOR、ARADI, FERENC、LEVAI+

  DOI：——

  日期：——
• Isomerization of substituted tricyclic 4,5-dihydropyrazoles
  作者：T. L�r�nd、F. Aradi、�. Sz�ll�sy、G. T�th、T. K�nya

  DOI：10.1007/bf00807038

  日期：——

  The acid and base catalyzed isomerization of some tricyclic 2-pyrazolines with N-Carbamoyl-, N-thiocarbamoyl- and N-phenyl substituents was investigated. Starting from cis or trans 3-H, 3a-H diastereomers, equilibrium mixtures of cis and tl ans diastereomers were prepared which were separated and subsequently studied by H-1 NMR and C-13 NMR spectroscopy. A mechanism for the isomerization of the pyrazolines is suggested, supported by a deuterium exchange at C-3a.
• Szoelloesy, Aron; Toth, Gabor; Lorand, Tamas, Journal of the Chemical Society. Perkin transactions II, 1991, # 4, p. 489 - 493
  作者：Szoelloesy, Aron、Toth, Gabor、Lorand, Tamas、Konya, Tibor、Aradi, Ferenc、Levai, Albert

  DOI：——

  日期：——