N-{3-[3-(3-bromo-5-tert-butyl-2-methoxyanilino)-5-tertbutyl-2-methoxyanilino]-5-tert-butyl-2-methoxyphenyl}-N',N'-di(tert-buthoxycarbonyl)-5-tert-butyl-2-methoxy-1,3-phenylenediamine | 1154745-03-5

• 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-{3-[3-(3-bromo-5-tert-butyl-2-methoxyanilino)-5-tertbutyl-2-methoxyanilino]-5-tert-butyl-2-methoxyphenyl}-N',N'-di(tert-buthoxycarbonyl)-5-tert-butyl-2-methoxy-1,3-phenylenediamine
• 英文别名: tert-butyl N-[3-[3-[3-(3-bromo-5-tert-butyl-2-methoxyanilino)-5-tert-butyl-2-methoxyanilino]-5-tert-butyl-2-methoxyanilino]-5-tert-butyl-2-methoxyphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• CAS: 1154745-03-5
• 化学式: C₅₄H₇₇BrN₄O₈
• 分子量: 990.131
• InChiKey: YSPPVVZYBLQNCB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.7
• 重原子数：
  67
• 可旋转键数：
  19
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  129
• 氢给体数：
  3
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  N-{3-[3-(3-bromo-5-tert-butyl-2-methoxyanilino)-5-tertbutyl-2-methoxyanilino]-5-tert-butyl-2-methoxyphenyl}-N',N'-di(tert-buthoxycarbonyl)-5-tert-butyl-2-methoxy-1,3-phenylenediamine 、 溴甲苯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.25h， 生成
  参考文献：
  名称：

  Azacalix[4]arene tetramethyl ether with inherent chirality generated by substitution on the nitrogen bridges

  摘要：

  The first inherently chiral azacalix[4]arene has been prepared by introducing three benzyl groups onto the nitrogen bridges. The highly enantioenriched compound was easily obtained via a moderately enantioselective cyclization followed by a simple crystallization procedure. NMR and X-ray crystallographic studies revealed that easy access to the enantiomer was permitted by the non-racemizable 1,3-alternate conformation in solution, up to 110 degrees C, as well as by the preferential crystallization of a racemic compound. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2009.01.017
• 作为产物：
  描述：

  tert-butyl {3-{3-[3-(3-bromo-5-tert-butyl-2-methoxyphenyl)amino-5-tert-butyl-2-methoxyphenyl]amino-5-tert-butyl-2-methoxyphenyl}amino-5-tert-butyl-2-methoxyphenyl}carbamate 、 二碳酸二叔丁酯 在 4-二甲氨基吡啶 作用下， 以 四氢呋喃 为溶剂， 反应 13.0h， 以83%的产率得到N-{3-[3-(3-bromo-5-tert-butyl-2-methoxyanilino)-5-tertbutyl-2-methoxyanilino]-5-tert-butyl-2-methoxyphenyl}-N',N'-di(tert-buthoxycarbonyl)-5-tert-butyl-2-methoxy-1,3-phenylenediamine
  参考文献：
  名称：

  Azacalix[4]arene tetramethyl ether with inherent chirality generated by substitution on the nitrogen bridges

  摘要：

  The first inherently chiral azacalix[4]arene has been prepared by introducing three benzyl groups onto the nitrogen bridges. The highly enantioenriched compound was easily obtained via a moderately enantioselective cyclization followed by a simple crystallization procedure. NMR and X-ray crystallographic studies revealed that easy access to the enantiomer was permitted by the non-racemizable 1,3-alternate conformation in solution, up to 110 degrees C, as well as by the preferential crystallization of a racemic compound. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2009.01.017