(1R,3R,20S)-19-nor-2-methylene-20-[(4S)-5,5,5-trifluoro-4-hydroxy-4-methylpentanoyloxy]-9,10-secopregna-5Z,7E,16-triene-1,3-diol | 959965-19-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (1R,3R,20S)-19-nor-2-methylene-20-[(4S)-5,5,5-trifluoro-4-hydroxy-4-methylpentanoyloxy]-9,10-secopregna-5Z,7E,16-triene-1,3-diol
• 英文别名: [(1S)-1-[(3aS,4E,7aS)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] (4S)-5,5,5-trifluoro-4-hydroxy-4-methylpentanoate
• CAS: 959965-19-6
• 化学式: C₂₇H₃₇F₃O₅
• 分子量: 498.583
• InChiKey: PTHNLMWKQLTAOZ-ZJFUYICJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  87
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (1R,3R,20S)-19-nor-2-methylene-20-(5,5,5-trifluoro-4-hydroxy-4-methylpentanoyloxy)-9,10-secopregna-5Z,7E,16-triene-1,3-diol 生成 (1R,3R,20S)-19-nor-2-methylene-20-[(4S)-5,5,5-trifluoro-4-hydroxy-4-methylpentanoyloxy]-9,10-secopregna-5Z,7E,16-triene-1,3-diol 、 (1R,3R,20S)-19-nor-2-methylene-20-[(4R)-5,5,5-trifluoro-4-hydroxy-4-methylpentanoyloxy]-9,10-secopregna-5Z,7E,16-triene-1,3-diol
  参考文献：
  名称：

  9,10-SECOPREGNANE DERIVATIVE AND PHARMACEUTICAL

  摘要：

  公开号：

  EP2025667B1

文献信息

• 9, 10-SECOPREGNANE DERIVATIVE AND PHARMACEUTICAL
  申请人：Fujieda Hiroki

  公开号：US20100016263A1

  公开（公告）日：2010-01-21

  A main object of the invention is to provide a novel useful vitamin D 3 derivative, which has an excellent vitamin D 3 activity and, as compared with conventional vitamin D 3 derivatives, has a relatively small amount of influence on the systemic calcium metabolism. The invention includes a 9,10-secopregnane derivative of the following general formula [1] and a pharmaceutical composition containing it as active ingredient. In the general formula [1], the following partial structure between the 16-position and the 17-position means a single bond or a double bond: Y is a single bond, an alkylene, an alkenylene or phenylene; R 1 and R 2 are the same or different, each represents hydrogen, an alkyl or a cycloalkyl; or R 1 and R 2 , taken together with the adjacent carbon atom, form a cycloalkyl; R 3 is hydrogen or methyl; Z is hydrogen, hydroxy or —NR 11 R 12 .

  本发明的主要目的是提供一种新型有用的维生素D3衍生物，其具有优异的维生素D3活性，并且与传统的维生素D3衍生物相比，对全身钙代谢的影响较小。该发明包括以下通式[1]的9,10-secopregnane衍生物和含其作为活性成分的药物组合物。 在通式[1]中，16位和17位之间的以下部分结构表示单键或双键：Y表示单键、烷基、烯基或苯基；R1和R2相同或不同，每个代表氢、烷基或环烷基；或者R1和R2与相邻的碳原子结合形成环烷基；R3为氢或甲基；Z为氢、羟基或-NR11R12。
• US8796246B2
  申请人：——

  公开号：US8796246B2

  公开（公告）日：2014-08-05