(6aS,7S)-7-Phenyl-5,6,6a,7-tetrahydro-8-thia-13-aza-benzo[5,6]cyclohepta[1,2-a]naphthalene

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: (6aS,7S)-7-Phenyl-5,6,6a,7-tetrahydro-8-thia-13-aza-benzo[5,6]cyclohepta[1,2-a]naphthalene
• 英文别名: (6aS,7S)-7-phenyl-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
• 化学式: C₂₃H₁₉NS
• 分子量: 341.477
• InChiKey: LLPNQAWLVLRWHP-WMZHIEFXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  37.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-[(2-Amino-phenylsulfanyl)-phenyl-methyl]-3,4-dihydro-2H-naphthalen-1-one 在 溶剂黄146 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以80.8%的产率得到(6aS,7S)-7-Phenyl-5,6,6a,7-tetrahydro-8-thia-13-aza-benzo[5,6]cyclohepta[1,2-a]naphthalene
  参考文献：
  名称：

  Oxazepines and thiazepines. XIII—conformational analysis of 2,3-dihydrobenzothiazepine derivatives

  摘要：

  AbstractThe conformation and relative configuration of various condensed heterocycles possessing a 2,3‐dihydro‐1,5‐benzothiazepine moiety and their synthetic intermediates were determined by 1H and 13C NMR spectroscopy. It was found that epimerization takes place during the ring closure reaction.

  DOI：

  10.1002/mrc.1270200303

文献信息

• Oxazepines and thiazepines. XIII—conformational analysis of 2,3-dihydrobenzothiazepine derivatives
  作者：Gábor Tóth、Áron Szöllösy、Albert Lévai、Helmut Duddeck

  DOI：10.1002/mrc.1270200303

  日期：1982.11

  AbstractThe conformation and relative configuration of various condensed heterocycles possessing a 2,3‐dihydro‐1,5‐benzothiazepine moiety and their synthetic intermediates were determined by 1H and 13C NMR spectroscopy. It was found that epimerization takes place during the ring closure reaction.