4a,9,9a,10-tetrahydro-4,5-bis(2-[tetrahydro-2H-pyran-4-yl]-2-oxoethyl)-9,10-dioxoanthracene-2-carboxylic acid | 1024769-14-9

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 4a,9,9a,10-tetrahydro-4,5-bis(2-[tetrahydro-2H-pyran-4-yl]-2-oxoethyl)-9,10-dioxoanthracene-2-carboxylic acid
• 英文别名: 4,5-Bis[2-(oxan-4-yl)-2-oxoethyl]-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
• CAS: 1024769-14-9
• 化学式: C₂₉H₃₀O₈
• 分子量: 506.552
• InChiKey: DBFSFQOXKWRDEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  37
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  124
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-吗啉乙醇 、 4a,9,9a,10-tetrahydro-4,5-bis(2-[tetrahydro-2H-pyran-4-yl]-2-oxoethyl)-9,10-dioxoanthracene-2-carboxylic acid 以 四氢呋喃 为溶剂， 反应 24.0h， 生成 4a,9,9a,10-tetrahydro-4,5-bis(2-[tetrahydro-2H-pyran-4-yl]-2-oxoethyl)-9,10-dioxoanthracene-2-carboxylic acid 4-(2-hydroxyethyl)morpholine salt
  参考文献：
  名称：

  WO2008/56156

  摘要：

  公开号：

文献信息

• SALTS OF DIHYDROXYANTHRAQUINONE CARBOXYLIC ACIDS AND THEIR THERAPEUTIC USE
  申请人：Sosei R&D Ltd.

  公开号：EP2079676A1

  公开（公告）日：2009-07-22
• Salts of Dihydroxyanthraquinone Carboxylic Acids and Their Therapeutic Use
  申请人：Walmsley Andrea

  公开号：US20090270494A1

  公开（公告）日：2009-10-29

  A compound of general formula (I): wherein Xi is H or COR 1 and X 2 is H or COR 2 but X 1 and X 2 are not both H; R 1 and R 2 are the same or different and are each C 1-4 alkyl substituted with R 3 , or a four to seven-membered ring which can be optionally substituted with R 8 and can contain one or more additional heteroatoms selected from O, S(O)n and NR 9 ; R 3 is F, CF 3 , OR 4 , NR 5 R 6 or S(O) n R 7 ; R 4 , R 5 and R 6 are the same or different and are each H or C 1-4 alkyl optionally substituted with R 3 , or NR 5 R 6 is a C 4-6 heterocycloalkyl ring containing one or more heteroatoms selected from O, NR 8 and S(O) n ; each n is 0-2; R 7 is C 1-4 alkyl; R 8 is as defined for R 3 or C 1-4 alkyl optionally substituted with R 3 or halogen; R 9 is H or C 1-4 alkyl; Y is NR 9 R 10 R 11 ; and R 10 and R 11 , are the same or different and are each H or C 1-6 alkyl optionally substituted with R 3 or halogen, or NR 10 R 11 , is a four to seven membered ring which can be optionally substituted with R 8 or COR 1 , and can contain one or more additional heteroatoms selected from O, S(O) n and NR 9 ; and hydrates thereof.
• [EN] SALTS OF DIHYDROXYANTHRAQUINONE CARBOXYLIC ACIDS AND THEIR THERAPEUTIC USE<br/>[FR] SELS D'ACIDES DIHYDROXYANTHRAQUINONE CARBOXYLIQUES ET LEUR UTILISATION THÉRAPEUTIQUE
  申请人：SOSEI R & D LTD

  公开号：WO2008056156A1

  公开（公告）日：2008-05-15

  [EN] A compound of general formula (I): wherein Xi is H or COR₁ and X₂ is H or COR₂ but X₁ and X₂ are not both H; R₁ and R₂ are the same or different and are each C_1-4 alkyl substituted with R₃, or a four to seven-membered ring which can be optionally substituted with R₈ and can contain one or more additional heteroatoms selected from O, S(O)n and NR₉; R₃ is F, CF₃, OR₄, NR₅R₆ or S(O)_nR₇; R₄, R₅ and R₆ are the same or different and are each H or C_1-4 alkyl optionally substituted with R₃, or NR₅R₆ is a C_4-6 heterocycloalkyl ring containing one or more heteroatoms selected from O, NR₈ and S(O)_n; each n is 0-2; R₇ is C_1-4 alkyl; R₈ is as defined for R₃ or C_1-4 alkyl optionally substituted with R₃ or halogen; R₉ is H or C_1-4 alkyl; Y is NR₉R₁₀R₁₁; and R₁₀ and R₁₁ are the same or different and are each H or C_1-6 alkyl optionally substituted with R₃ or halogen, or NR₁₀R₁₁ is a four to seven membered ring which can be optionally substituted with R₈ or COR₁, and can contain one or more additional heteroatoms selected from O, S(O)_nand NR₉; and hydrates thereof.
  [FR] L'invention porte sur un composé de formule générale (I) dans laquelle Xi est H ou COR₁ et X₂ est H ou COR₂ mais X₁ et X₂ ne sont pas tous deux H ; R₁ et R₂ sont identiques ou différents et sont chacun alkyle en C_1-4 substitué_{par R3, ou un noyau à quatre à sept chaînons qui peut être facultativement substitué par R8 et peut contenir un ou plusieurs hétéroatomes supplémentaires choisis parmi O, S(O)net NR9; R3 est F, CF3, OR4, NR5R6 ou S(O)nR7 ; R4, R5 et R6 sont identiques ou différents et sont chacun H ou alkyle en C1-4 facultativement substitué par R3, ou NR5R6 est un noyau hétérocycloalkyle en C4-6 contenant un ou plusieurs hétéroatomes choisis parmi O, NR8 et S(O)n; chaque n est 0-2 ; R7 est alkyle en C1-4 ; R8 est tel que défini pour R3 ou alkyle en C1-4 facultativement substitué par R3 ou halogène ; R9 est H ou alkyle en C1-4 ; Y est NR9R10R11; et R10 et R11 sont identiques ou différents et représentent chacun H ou alkyle en C1-6 facultativement substitués par R3 ou halogène, ou NR10R11 est un noyau à quatre à sept chaînons qui peut être facultativement substitué par R8 ou COR1, et peut contenir un ou plusieurs hétéroatomes supplémentaires choisis parmi O, S(O)n et NR9; et sur des hydrates de ce composé.}