6-(4-(1,5-dimethoxypentan-3-yl)-1H-pyrrol-2-yl)-1,1-dimethoxy-4,4-dimethyl-5-nitrohexan-2-one | 1025104-81-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 6-(4-(1,5-dimethoxypentan-3-yl)-1H-pyrrol-2-yl)-1,1-dimethoxy-4,4-dimethyl-5-nitrohexan-2-one
• CAS: 1025104-81-7
• 化学式: C₂₁H₃₆N₂O₇
• 分子量: 428.526
• InChiKey: GMEXJEOHPMYFSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.96
• 重原子数：
  30.0
• 可旋转键数：
  16.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  112.92
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  6-(4-(1,5-dimethoxypentan-3-yl)-1H-pyrrol-2-yl)-1,1-dimethoxy-4,4-dimethyl-5-nitrohexan-2-one 在 sodium methylate 、 sodium hydroxide 、 ammonium acetate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 17.0h， 以46%的产率得到1-(1,1-dimethoxymethyl)-3,3-dimethyl-8-(1,5-dimethoxypent-2-yl)-2,3-dihydrodipyrrin
  参考文献：
  名称：

  Swallowtail Bacteriochlorins. Lipophilic Absorbers for the Near-Infrared

  摘要：

  Bacteriochlorins absorb strongly in the near-infrared spectral region and hence are ideally suited for diverse photomedical applications, yet naturally occurring bacteriochlorins have limited stability and synthetic malleability. A de novo route has been exploited to prepare synthetic bacteriochlorins that bear a geminal dimethyl group in each pyrroline ring for stability and a symmetrically branched 1,5-dimethoxypentyl group attached to each pyrrole ring for solubility in lipophilic media.

  DOI：

  10.1021/ol800436u
• 作为产物：
  描述：

  4-(1,5-dimethoxypent-3-yl)-2-(2-nitroethyl)pyrrole 、 1,1-dimethoxy-4-methyl-3-penten-2-one 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 反应 3.0h， 以59%的产率得到6-(4-(1,5-dimethoxypentan-3-yl)-1H-pyrrol-2-yl)-1,1-dimethoxy-4,4-dimethyl-5-nitrohexan-2-one
  参考文献：
  名称：

  Swallowtail Bacteriochlorins. Lipophilic Absorbers for the Near-Infrared

  摘要：

  Bacteriochlorins absorb strongly in the near-infrared spectral region and hence are ideally suited for diverse photomedical applications, yet naturally occurring bacteriochlorins have limited stability and synthetic malleability. A de novo route has been exploited to prepare synthetic bacteriochlorins that bear a geminal dimethyl group in each pyrroline ring for stability and a symmetrically branched 1,5-dimethoxypentyl group attached to each pyrrole ring for solubility in lipophilic media.

  DOI：

  10.1021/ol800436u