(8S,11S,14S)-11,14-Dimethyl-2-nitro-10,13,16-trioxo-7,8,9,10,11,12,13,14,15,16-decahydro-6H-5-thia-9,12,15-triaza-benzocyclotetradecene-8-carboxylic acid amide | 454705-02-3

• 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: (8S,11S,14S)-11,14-Dimethyl-2-nitro-10,13,16-trioxo-7,8,9,10,11,12,13,14,15,16-decahydro-6H-5-thia-9,12,15-triaza-benzocyclotetradecene-8-carboxylic acid amide
• CAS: 454705-02-3
• 化学式: C₁₇H₂₁N₅O₆S
• 分子量: 423.45
• InChiKey: BOTBTQAMXFPTTP-AUTRQRHGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.32
• 重原子数：
  29.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  173.53
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (8S,11S,14S)-11,14-Dimethyl-2-nitro-10,13,16-trioxo-7,8,9,10,11,12,13,14,15,16-decahydro-6H-5-thia-9,12,15-triaza-benzocyclotetradecene-8-carboxylic acid amide 在 甲酸 、 双氧水 作用下， 以 水 为溶剂， 反应 16.0h， 生成 (5S,8S,11S)-8,11-dimethyl-16-nitro-2,2,7,10,13-pentaoxo-2lambda6-thia-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
  参考文献：
  名称：

  Fluorinated and iodinated templates for syntheses of β-turn peptidomimetics

  摘要：

  Various 2-fluoro-5-nitrobenzoic acids and the homocysteine derivative 2 have been combined in solid phase syntheses of the peptidomimetic types 3-6. NMR and CD data collected for some of these compounds indicate that a transannular SO to HN hydrogen bond stabilizes P-turn conformations for the sulfones and one of the sulfoxide epimers. An extensive library of compounds was made and studied to test this assertion. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01086-4
• 作为产物：
  描述：

  N^α-Fmoc-homoCys 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 (8S,11S,14S)-11,14-Dimethyl-2-nitro-10,13,16-trioxo-7,8,9,10,11,12,13,14,15,16-decahydro-6H-5-thia-9,12,15-triaza-benzocyclotetradecene-8-carboxylic acid amide
  参考文献：
  名称：

  Fluorinated and iodinated templates for syntheses of β-turn peptidomimetics

  摘要：

  Various 2-fluoro-5-nitrobenzoic acids and the homocysteine derivative 2 have been combined in solid phase syntheses of the peptidomimetic types 3-6. NMR and CD data collected for some of these compounds indicate that a transannular SO to HN hydrogen bond stabilizes P-turn conformations for the sulfones and one of the sulfoxide epimers. An extensive library of compounds was made and studied to test this assertion. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01086-4