acetic acid 2-acetoxymethyl-6-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yloxy)-ethyl]-3,6-dihydro-2H-pyran-3-yl ester | 859215-17-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: acetic acid 2-acetoxymethyl-6-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yloxy)-ethyl]-3,6-dihydro-2H-pyran-3-yl ester
• CAS: 859215-17-1
• 化学式: C₂₀H₂₁NO₈
• 分子量: 403.389
• InChiKey: PIOBPFBNGHVZOK-JCGIZDLHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.42
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  108.44
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  acetic acid 2-acetoxymethyl-6-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yloxy)-ethyl]-3,6-dihydro-2H-pyran-3-yl ester 在 PS-diethylenetriamine 、 溶剂黄146 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 Acetic acid (2R,3S,6R)-2-acetoxymethyl-6-{2-[3-(2,3-dimethyl-6,7,8,9-tetrahydro-pyrido[3,2-b]azepin-5-yl)-1-methyl-prop-(E)-ylideneaminooxy]-ethyl}-3,6-dihydro-2H-pyran-3-yl ester
  参考文献：
  名称：

  Convergent Synthesis of a Complex Oxime Library Using Chemical Domain Shuffling

  摘要：

  yThe synthesis of a complex hybrid oxime library is reported utilizing convergent ligation of alkoxyamine and carbonyl monomers via "chemical domain shuffling". Initial biological screening of the library against human small cell lung carcinoma (A549) cells led to the identification of a novel hybrid dimer in contrast to the corresponding monomeric compounds which were found to be inactive.

  DOI：

  10.1021/ol051023r
• 作为产物：
  描述：

  acetic acid 3-acetoxy-6-(2-hydroxy-ethyl)-3,6-dihydro-2H-pyran-2-ylmethyl ester 、 N-羟基邻苯二甲酰亚胺 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 以85%的产率得到acetic acid 2-acetoxymethyl-6-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yloxy)-ethyl]-3,6-dihydro-2H-pyran-3-yl ester
  参考文献：
  名称：

  Convergent Synthesis of a Complex Oxime Library Using Chemical Domain Shuffling

  摘要：

  yThe synthesis of a complex hybrid oxime library is reported utilizing convergent ligation of alkoxyamine and carbonyl monomers via "chemical domain shuffling". Initial biological screening of the library against human small cell lung carcinoma (A549) cells led to the identification of a novel hybrid dimer in contrast to the corresponding monomeric compounds which were found to be inactive.

  DOI：

  10.1021/ol051023r