benzyl N-[(5S)-6-amino-5-[2,9-dibromo-5,7,12,14-tetraoxo-13-[2-(prop-2-enoxycarbonylamino)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]-6-oxohexyl]carbamate | 1005771-54-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: benzyl N-[(5S)-6-amino-5-[2,9-dibromo-5,7,12,14-tetraoxo-13-[2-(prop-2-enoxycarbonylamino)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]-6-oxohexyl]carbamate
• CAS: 1005771-54-9
• 化学式: C₃₄H₃₁Br₂N₅O₉
• 分子量: 813.456
• InChiKey: OFJCNUGEWHTTEM-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  50
• 可旋转键数：
  16
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  195
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  benzyl N-[(5S)-6-amino-5-[2,9-dibromo-5,7,12,14-tetraoxo-13-[2-(prop-2-enoxycarbonylamino)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]-6-oxohexyl]carbamate 、 异丙胺 反应 48.0h， 以4.2 mg的产率得到bNDI
  参考文献：
  名称：

  Rapid and Mild Synthesis of Functionalized Naphthalenediimides

  摘要：

  [GRAPHICS]Core-substituted naphthalenediimides (NDIs) are not often used in functional materials despite excellent properties because the harsh conditions used for their synthesis are incompatible with structural diversity. Here, we report rapid access to blue, red, and yellow NDIs under mild conditions with tolerance toward the additional presence of pertinent functional groups.

  DOI：

  10.1021/jo702392q
• 作为产物：
  描述：

  n-(2-氨基乙基)氨基甲酸烯丙酯 、 1,4,5,8-萘四甲酸酐 、 H-L-Lys(Z)-NH2 在 硫酸 、 1,3-二溴-1,3,5-三嗪-2,4,6-三酮 、 溶剂黄146 作用下， 反应 15.0h， 以12%的产率得到benzyl N-[(5S)-6-amino-5-[2,9-dibromo-5,7,12,14-tetraoxo-13-[2-(prop-2-enoxycarbonylamino)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]-6-oxohexyl]carbamate
  参考文献：
  名称：

  Rapid and Mild Synthesis of Functionalized Naphthalenediimides

  摘要：

  [GRAPHICS]Core-substituted naphthalenediimides (NDIs) are not often used in functional materials despite excellent properties because the harsh conditions used for their synthesis are incompatible with structural diversity. Here, we report rapid access to blue, red, and yellow NDIs under mild conditions with tolerance toward the additional presence of pertinent functional groups.

  DOI：

  10.1021/jo702392q

文献信息

• Rapid and Mild Synthesis of Functionalized Naphthalenediimides
  作者：Ravuri S. K. Kishore、Velayutham Ravikumar、Gérald Bernardinelli、Naomi Sakai、Stefan Matile

  DOI：10.1021/jo702392q

  日期：2008.1.1

  [GRAPHICS]Core-substituted naphthalenediimides (NDIs) are not often used in functional materials despite excellent properties because the harsh conditions used for their synthesis are incompatible with structural diversity. Here, we report rapid access to blue, red, and yellow NDIs under mild conditions with tolerance toward the additional presence of pertinent functional groups.