1-methyl-2,4,6-trioxoperhydropyrimidine-5-spiro-6'-{4'-methoxy-7'-(1-methyl-2,4,6-trioxoperhydropyrimidin-5-yl)-5',6',7',8'-tetrahydro[1,3]dioxolo[4,5-g]naphthalene} | 1024118-69-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 1-methyl-2,4,6-trioxoperhydropyrimidine-5-spiro-6'-{4'-methoxy-7'-(1-methyl-2,4,6-trioxoperhydropyrimidin-5-yl)-5',6',7',8'-tetrahydro[1,3]dioxolo[4,5-g]naphthalene}
• 英文别名: 6'-hydroxy-7-(2-hydroxy-1-methyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-5-yl)-4-methoxy-3'-methyl-7,8-dihydro-2'H,5H-spiro[naphtho[2,3-d][1,3]dioxole-6,5'-pyrimidine]-2',4'(3'H)-dione；4'-methoxy-1-methyl-7'-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)spiro[1,3-diazinane-5,6'-7,8-dihydro-5H-benzo[f][1,3]benzodioxole]-2,4,6-trione
• CAS: 1024118-69-1
• 化学式: C₂₁H₂₀N₄O₉
• 分子量: 472.411
• InChiKey: ADKBAWJVGWFRBU-UHFFFAOYSA-N

物化性质

• 熔点：
  235-245 °C(Solv: ethanol (64-17-5))
• 密度：
  1?+-.0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  34
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  161
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1-甲基巴比妥酸 、 1,3-二氧杂环戊烯并[4,5-g]异喹啉-5-醇,5,6,7,8-四氢-4-甲氧基-6-甲基- 以 N,N-二甲基乙酰胺 为溶剂， 反应 0.41h， 以19%的产率得到1-methyl-2,4,6-trioxoperhydropyrimidine-5-spiro-6'-{4'-methoxy-7'-(1-methyl-2,4,6-trioxoperhydropyrimidin-5-yl)-5',6',7',8'-tetrahydro[1,3]dioxolo[4,5-g]naphthalene}
  参考文献：
  名称：

  Chemical modification of plant alkaloids. 5. Spirocyclic systems based on cotarnine and barbituric acids

  摘要：

  Cotarnine与巴比妥酸及其N-烷基巴比妥酸和1,3-二甲基-2-硫代类似物在强迫条件下反应，以产生螺旋环系统。在第一步中形成了加成物，进一步转化包括骨架重排（一种T反应）及随后的脱氨反应。N-甲基cotarnine与1,3-二甲基巴比妥酸的反应类似。对螺旋环产物的性质进行了研究。它们在CH酸和芳香部位上进行了进一步修饰。

  DOI：

  10.1007/s10600-008-0013-0

文献信息

• Chemical modification of plant alkaloids. 5. Spirocyclic systems based on cotarnine and barbituric acids
  作者：K. A. Krasnov、V. G. Kartsev、V. N. Khrustalev

  DOI：10.1007/s10600-008-0013-0

  日期：2008.1

  Cotarnine was reacted with barbituric acid and its N-alkylbartituric and 1,3-dimethyl-2-thio analogs under forcing conditions to produce spirocyclic systems. Adducts, further transformations of which included skeletal rearrangements (a type of T-reaction) and subsequent deamination, were formed in the first step. The reaction of N-methylcotarnine and 1,3-dimethylbarbituric acid was analogous. The properties of the spirocyclic products were studied. They were further modified at the CH-acid and aromatic moieties.

  Cotarnine与巴比妥酸及其N-烷基巴比妥酸和1,3-二甲基-2-硫代类似物在强迫条件下反应，以产生螺旋环系统。在第一步中形成了加成物，进一步转化包括骨架重排（一种T反应）及随后的脱氨反应。N-甲基cotarnine与1,3-二甲基巴比妥酸的反应类似。对螺旋环产物的性质进行了研究。它们在CH酸和芳香部位上进行了进一步修饰。