dimethyl pyridazino<4,5-b>-5α-cholest-2-ene-3',6'-dicarboxylate | 148322-95-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: dimethyl pyridazino<4,5-b>-5α-cholest-2-ene-3',6'-dicarboxylate
• 英文别名: dimethyl pyridazino[4,5-b]-5α-cholest-2-ene-3',6'-dicarboxylate
• CAS: 148322-95-6
• 化学式: C₃₃H₅₀N₂O₄
• 分子量: 538.771
• InChiKey: XSYIMPZSNKMGPR-JBRNLNKDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.09
• 重原子数：
  39.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  78.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  dimethyl pyridazino<4,5-b>-5α-cholest-2-ene-3',6'-dicarboxylate 在 sodium hydroxide 、 formamide 作用下， 以 乙醇 为溶剂， 反应 0.63h， 生成 pyridazino<4,5-b>-5α-cholest-2-ene
  参考文献：
  名称：

  Synthesis and circular dichroism of pyridazino[4,5-b]cholestenes

  摘要：

  The diester derivative 7 of the title ring system prepared by cycloaddition of the steroidal enamine 5 and tetrazine carboxylic acid ester was subjected to hydrolysis and subsequent thermolysis to give the unsubstituted title compound 8. Comparison of its UV and CD spectra are discussed and experimental evidence for an optically forbidden n-->pi* transition (A2 state) are provided.

  DOI：

  10.1016/s0957-4166(00)86084-x
• 作为产物：
  描述：

  1,2,4,5-四嗪-3,6-二羧酸二甲酯 、 3-morpholino-5α-cholest-2-ene 以 1,4-二氧六环 为溶剂， 以89%的产率得到dimethyl pyridazino<4,5-b>-5α-cholest-2-ene-3',6'-dicarboxylate
  参考文献：
  名称：

  Synthesis and circular dichroism of pyridazino[4,5-b]cholestenes

  摘要：

  The diester derivative 7 of the title ring system prepared by cycloaddition of the steroidal enamine 5 and tetrazine carboxylic acid ester was subjected to hydrolysis and subsequent thermolysis to give the unsubstituted title compound 8. Comparison of its UV and CD spectra are discussed and experimental evidence for an optically forbidden n-->pi* transition (A2 state) are provided.

  DOI：

  10.1016/s0957-4166(00)86084-x