(1S,2S)-15N-(1-(benzylamino)-1-(4-fluorophenyl)-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide | 1421014-45-0

• 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: (1S,2S)-15N-(1-(benzylamino)-1-(4-fluorophenyl)-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
• CAS: 1421014-45-0
• 化学式: C₂₄H₂₆FN₃O₄S
• 分子量: 472.546
• InChiKey: QZXNIBTUXQWDJX-QILGFMEWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.57
• 重原子数：
  33.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  101.34
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (1S,2S)-15N-(1-(benzylamino)-1-(4-fluorophenyl)-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide 在 sodium methylate 作用下， 以 1,4-二氧六环 为溶剂， 反应 4.0h， 生成 (1S,2S)-15N-1-benzyl-1-(4-fluorophenyl)-3-methylbutane-1,2-diamine
  参考文献：
  名称：

  Synthesis of 15N-labeled vicinal diamines through N-activated chiral aziridines: tools for the NMR study of platinum-based anticancer compounds

  摘要：

  A new method for the synthesis of N-15-labeled chiral beta-diamines from a common precursor, either optically pure amino acids or anti-beta-amino alcohols, is reported. The two diastereomeric series of vicinal diamines are produced through the nucleophilic ring opening of activated chiral aziridines. N-15 was introduced by means of [N-15]-benzylamine, prepared from (NH4Cl)-N-15. The final compounds are highly valuable because [H-1-N-15] NMR is considered a powerful tool for studying the chemical properties of platinum-based complexes. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.11.079
• 作为产物：
  描述：

  (1S,2S)-2-(dibenzylamino)-1-(4-fluorophenyl)-3-methylbutan-1-ol hydrochloride 在 氯化亚砜 、 10 wt% Pd(OH)2 on carbon 、 氢气 、 三乙胺 、 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 90.0h， 生成 (1S,2S)-15N-(1-(benzylamino)-1-(4-fluorophenyl)-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
  参考文献：
  名称：

  Synthesis of 15N-labeled vicinal diamines through N-activated chiral aziridines: tools for the NMR study of platinum-based anticancer compounds

  摘要：

  A new method for the synthesis of N-15-labeled chiral beta-diamines from a common precursor, either optically pure amino acids or anti-beta-amino alcohols, is reported. The two diastereomeric series of vicinal diamines are produced through the nucleophilic ring opening of activated chiral aziridines. N-15 was introduced by means of [N-15]-benzylamine, prepared from (NH4Cl)-N-15. The final compounds are highly valuable because [H-1-N-15] NMR is considered a powerful tool for studying the chemical properties of platinum-based complexes. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.11.079