2-[(1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-8a-hydroxy-3,8-dimethyl-5-((1 R)-1-methyl-2-{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}ethyl)-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl] 3-tert-butyl (2S,3aR,9bR)-9b-[(tert-butoxycarbonyl) oxy]-6-chloro-5-methyl-1,2,5,9b-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2,3(3aH)-dicarboxylate | 745066-16-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2-[(1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-8a-hydroxy-3,8-dimethyl-5-((1 R)-1-methyl-2-{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}ethyl)-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl] 3-tert-butyl (2S,3aR,9bR)-9b-[(tert-butoxycarbonyl) oxy]-6-chloro-5-methyl-1,2,5,9b-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2,3(3aH)-dicarboxylate
• 英文别名: 2-[(1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-8a-hydroxy-3,8-dimethyl-5-((1R)-1-methyl-2-{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}ethyl)-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl] 3-tert-butyl (2S,3aR,9bR)-9b-[(tert-butoxycarbonyl)oxy]-6-chloro-5-methyl-1,2,5,9b-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2,3(3aH)-dicarboxylate；2-O-[(1S,2R,4aS,5S,8R,8aR)-2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-[(2R)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propan-2-yl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] 3-O-tert-butyl (2S,3aR,9bR)-6-chloro-5-methyl-9b-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3a-dihydro-1H-pyrrolo[2,3-c][2,1]benzoxazine-2,3-dicarboxylate
• CAS: 745066-16-4
• 化学式: C₄₉H₆₅ClF₃N₅O₁₁
• 分子量: 992.53
• InChiKey: JFLPFQQUSHIRBB-HJLSMCHHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  69
• 可旋转键数：
  15
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  170
• 氢给体数：
  1
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  2-[(1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-8a-hydroxy-3,8-dimethyl-5-((1 R)-1-methyl-2-{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}ethyl)-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl] 3-tert-butyl (2S,3aR,9bR)-9b-[(tert-butoxycarbonyl) oxy]-6-chloro-5-methyl-1,2,5,9b-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2,3(3aH)-dicarboxylate 在 盐酸 、 水 作用下， 以 乙酸乙酯 为溶剂， 反应 0.5h， 以36%的产率得到(1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-8a-hydroxy-3,8-dimethyl-5-((1R)-1-methyl-2-{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}ethyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a,5,9b-hexahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate TFA salt
  参考文献：
  名称：

  [EN] ANTIPARASITIC TERPENE ALKALOIDS
  [FR] TERPENE ALCALOIDES ANTIPARASITIQUES

  摘要：

  公开号：

  WO2004072086A3

文献信息

• Antiparasitic terpene alkaloids
  申请人：Chubb A. Nathan

  公开号：US20070185101A1

  公开（公告）日：2007-08-09

  The present invention relates to novel terpene alkaloids and their use as antiparasitic agents. The present invention also relates to an antiparasitic agent which comprises a terpene alkaloid compound of this invention as an effective ingredient in an, antiparasitic formulation. More particularly, the present invention relates to derivatives of the terpene alkaloid (1S,2R,4aS,5R,8R,8aR)-2-(acetyloxy)-8a-hydroxy-3,8-dimethyl-5-(1-methylethenyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a,5,9b-hexahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate. Pharmaceutical compositions comprising the same are also disclosed.

  本发明涉及新型萜类生物碱及其作为抗寄生虫剂的用途。本发明还涉及一种抗寄生虫剂，其包含本发明中的萜类生物碱化合物作为抗寄生虫制剂中的有效成分。更具体地，本发明涉及萜类生物碱（1S，2R，4aS，5R，8R，8aR）-2-（乙酰氧基）-8a-羟基-3，8-二甲基-5-（1-甲基乙烯基）-1,2,4a,5,6,7,8,8a-八氢萘-1-基（2S，3aR，9bR）-6-氯-9b-羟基-5-甲基-1,2,3,3a,5,9b-六氢吡咯[2,3-c] [2,1]苯并噁唑-2-羧酸酯的衍生物。还公开了包含该物质的药物组合物。