3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(1,1,3,3-tetramethyl-butyl)-5-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydro-2-oxa-7-aza-pyren-7-yl)-benzamide | 383884-12-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(1,1,3,3-tetramethyl-butyl)-5-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydro-2-oxa-7-aza-pyren-7-yl)-benzamide
• CAS: 383884-12-6
• 化学式: C₃₇H₂₉N₃O₈
• 分子量: 643.653
• InChiKey: FDDKVEJPYJKCDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  48.0
• 可旋转键数：
  5.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  147.23
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(1,1,3,3-tetramethyl-butyl)-5-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydro-2-oxa-7-aza-pyren-7-yl)-benzamide 、 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 3-[13-[5-cyano-3-[13-[5-cyano-3-[13-[3-(1,3-dioxoisoindol-2-yl)-5-[C-hydroxy-N-(2,4,4-trimethylpentan-2-yl)carbonimidoyl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2-octadecoxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2-octadecoxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(1,3-dioxoisoindol-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzenecarboximidic acid
  参考文献：
  名称：

  Molecules with Shape Memory Based on Restricted Rotation

  摘要：

  [GRAPHICS]Dilmide 1 and octaimide 2 both adopt two stable conformations at room temperature as a result of restricted rotation about two C-aryl-N-imide single bonds, a compact "folded" and an open "unfolded" structure. Predictable ratios of folded and unfolded rotamers can be achieved by heating in solvents of appropriate polarity as measured by the Reichardt's parameter (E-T30). On cooling to room temperature, the resulting conformational changes are "locked in" as restricted rotation is reestablished.

  DOI：

  10.1021/ol0167098
• 作为产物：
  描述：

  叔辛胺 在 10percent Pd/C 氢气 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、275.8 kPa 条件下， 反应 41.0h， 生成 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(1,1,3,3-tetramethyl-butyl)-5-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydro-2-oxa-7-aza-pyren-7-yl)-benzamide
  参考文献：
  名称：

  Molecules with Shape Memory Based on Restricted Rotation

  摘要：

  [GRAPHICS]Dilmide 1 and octaimide 2 both adopt two stable conformations at room temperature as a result of restricted rotation about two C-aryl-N-imide single bonds, a compact "folded" and an open "unfolded" structure. Predictable ratios of folded and unfolded rotamers can be achieved by heating in solvents of appropriate polarity as measured by the Reichardt's parameter (E-T30). On cooling to room temperature, the resulting conformational changes are "locked in" as restricted rotation is reestablished.

  DOI：

  10.1021/ol0167098