N-((S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl)-N-((S)-1-hydroxypropan-2-yl)-2-(methylsulfonamido)benzamide | 1031357-47-7

• 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: N-((S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl)-N-((S)-1-hydroxypropan-2-yl)-2-(methylsulfonamido)benzamide
• CAS: 1031357-47-7
• 化学式: C₂₅H₃₃N₃O₅S
• 分子量: 487.62
• InChiKey: FXFIJPIIGGSXOV-MBSDFSHPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.07
• 重原子数：
  34.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  115.81
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N-((S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl)-N-((S)-1-hydroxypropan-2-yl)-2-(methylsulfonamido)benzamide 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 以95%的产率得到(2S)-N-cyclohexyl-2-[(3S)-3-methyl-1-methylsulfonyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetamide
  参考文献：
  名称：

  Multicomponent Synthesis of Novel 2- and 3-Substituted Dihydrobenzo[1,4]oxazepinones and Tetrahydrobenzo[1,4]diazepin-5-ones and Their Conformational Analysis

  摘要：

  By coupling an Ugi multicomponent condensation with a Mitsunobu reaction, a series of 2- and 3-substituted dihydrobenzo[1,4]oxazepinones and tetrahydrobenzo[1,4]diazepin-5-ones was synthesized in a very convergent manner. The strategy involves the use of substituted ethanolamines as amino components and of salicylic or N-methanesulphonyl anthranilic acid as carboxylic component. The general scope has been evaluated; in some cases better results have been obtained by reverting the order of the two reactions. A thorough conformational analysis on these products has been carried out through NMR, showing that in most cases a single conformation was strongly favoured.

  DOI：

  10.3987/com-07-s(u)51
• 作为产物：
  描述：

  异氰环已烷 、 L-氨基丙醇 、 2-甲基磺酰胺基苯甲酸 、 苯甲醛 以 乙醚 、 甲醇 为溶剂， 反应 50.0h， 生成 N-((S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl)-N-((S)-1-hydroxypropan-2-yl)-2-(methylsulfonamido)benzamide 、 N-((R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl)-N-((S)-1-hydroxypropan-2-yl)-2-(methylsulfonamido)benzamide
  参考文献：
  名称：

  Multicomponent Synthesis of Novel 2- and 3-Substituted Dihydrobenzo[1,4]oxazepinones and Tetrahydrobenzo[1,4]diazepin-5-ones and Their Conformational Analysis

  摘要：

  By coupling an Ugi multicomponent condensation with a Mitsunobu reaction, a series of 2- and 3-substituted dihydrobenzo[1,4]oxazepinones and tetrahydrobenzo[1,4]diazepin-5-ones was synthesized in a very convergent manner. The strategy involves the use of substituted ethanolamines as amino components and of salicylic or N-methanesulphonyl anthranilic acid as carboxylic component. The general scope has been evaluated; in some cases better results have been obtained by reverting the order of the two reactions. A thorough conformational analysis on these products has been carried out through NMR, showing that in most cases a single conformation was strongly favoured.

  DOI：

  10.3987/com-07-s(u)51