hydroxy-di-thiophen-2-yl-acetic acid (1S,2R,4S,7S)-7-((9-hydroxy-nonyl)methylamino)bicyclo[2.2.1]-hept-2-yl ester | 925700-86-3

• 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: hydroxy-di-thiophen-2-yl-acetic acid (1S,2R,4S,7S)-7-((9-hydroxy-nonyl)methylamino)bicyclo[2.2.1]-hept-2-yl ester
• 英文别名: anti-hydroxy-di-thiophen-2-yl-acetic acid (1S,2R,4S)-7-[(9-hydroxy-nonyl)-methyl-amino]-bicyclo[2.2.1]hept-2-yl ester；Hydroxy-di-thiophen-2-yl-acetic acid (1S,2R,4S,7S)-7-[(9-hydroxy-nonyl)-methyl-amino]-bicyclo[2.2.1]hept-2-yl ester；[(1S,2R,4S,7S)-7-[9-hydroxynonyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• CAS: 925700-86-3
• 化学式: C₂₇H₃₉NO₄S₂
• 分子量: 505.743
• InChiKey: AUIHPEGCYDZPMD-OUMCCJGNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  34
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  127
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  hydroxy-di-thiophen-2-yl-acetic acid (1S,2R,4S,7S)-7-((9-hydroxy-nonyl)methylamino)bicyclo[2.2.1]-hept-2-yl ester 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 hydroxy-di-thiophen-2-yl-acetic acid (1S,2R,4S,7S)-7-((9-oxo-nonyl)methylamino)bicyclo[2.2.1]-hept-2-yl ester
  参考文献：
  名称：

  WO2007/17670

  摘要：

  公开号：
• 作为产物：
  描述：

  hydroxy-di-thiophen-2-yl-acetic acid (1S,2R,4S,7S)-7-((9-(tert-butyldimethylsilanyloxy)nonyl)methylamino)bicyclo[2.2.1]-hept-2-yl ester 在 盐酸 、 水 、 碳酸氢钠 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 0.75h， 以66%的产率得到hydroxy-di-thiophen-2-yl-acetic acid (1S,2R,4S,7S)-7-((9-hydroxy-nonyl)methylamino)bicyclo[2.2.1]-hept-2-yl ester
  参考文献：
  名称：

  WO2008/17824

  摘要：

  公开号：

文献信息

• Bicyclo[2.2.1]hept-7-ylamine Derivatives and Their Uses
  申请人：Finch Harry

  公开号：US20100144852A1

  公开（公告）日：2010-06-10

  Compounds of formula (I) have muscarinic M3 receptor modulating activity; Formula (I) wherein A is an oxygen atom or group —N(R 12 )—; (i) R 1 is C 1 -C 6 -alkyl or a hydrogen atom; and R 2 is a hydrogen atom or a group —R 5 , —Z—Y—R 5 —Z—NR 9 R 10 ; —Z—CO—NR 9 R 10 ; —Z—NR 9 —CO—R 5 ; or —Z—CO 2 H; and R 3 is a lone pair, or C 1 -C 6 -alkyl in which case the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; or (ii) R 1 and R 3 together with the nitrogen to which they are attached form a heterocycloalkyl ring, and R 2 is a hydrogen atom; or a group —R 5 , —Z—Y—R 5 , —Z—NR 9 R 10 , —Z—CO—NR 9 R 10 , —Z—NR 9 —CO—R 5 , or —Z—CO 2 H, in which cases the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; or (iii) R 1 and R 2 together with the nitrogen to which they are attached form a heterocycloalkyl ring, said ring being substituted by a group —Y—R 5 , —Z—Y—R 5 , —Z—NR 9 R 10 ; —Z—CO—NR 9 R 10 ; —Z—NR 9 —CO—R 5 ; or —Z—CO 2 H and R 3 is a lone pair, or C 1 -C 6 -alkyl in which case the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; R 4 is a group of formula (a), (b), (c) or (d); is an C 1 -C 6 -alkyl, aryl, aryl-fused-cycloalkyl, aryl-fused-heterocycloalkyl, heteroaryl, aryl(C 1 -C 8 -alkyl)-, heteroaryl(C 1 -C 8 -alkyl)-, cycloalkyl or heterocycloalkyl group, and the remaining variables are as defined in the specification.

  式(I)的化合物具有肌动蛋白M3受体调节活性；其中A是氧原子或基团-N(R12)-; (i) R1是C1-C6-烷基或氢原子；R2是氢原子或基团-R5、-Z-Y-R5-Z-NR9R10、-Z-CO-NR9R10、-Z-NR9-CO-R5或-Z-CO2H；R3是孤对电子，或C1-C6-烷基，此时它连接的氮原子是季铵氮并带有正电荷；或者(ii) R1和R3与它们连接的氮形成杂环烷基环，R2是氢原子；或者是一个基团-R5、-Z-Y-R5、-Z-NR9R10、-Z-CO-NR9R10、-Z-NR9-CO-R5或-Z-CO2H，此时连接它的氮原子是季铵氮并带有正电荷；或者(iii) R1和R2与它们连接的氮形成杂环烷基环，所述环被基团-Y-R5、-Z-Y-R5、-Z-NR9R10、-Z-CO-NR9R10、-Z-NR9-CO-R5或-Z-CO2H取代，R3是孤对电子，或C1-C6-烷基，此时连接它的氮原子是季铵氮并带有正电荷；R4是式(a)、(b)、(c)或(d)的基团；是C1-C6-烷基、芳基、芳基融合环烷基、芳基融合杂环烷基、杂环芳基、芳基(C1-C8-烷基)-、杂环芳基(C1-C8-烷基)-、环烷基或杂环烷基基团，其余变量如说明书所定义。
• Bicyclo[2.2.1]hept-7-ylamine derivatives and their uses
  申请人：Argenta Discovery Limited

  公开号：US07994211B2

  公开（公告）日：2011-08-09

  Compounds of formula (I) have muscarinic M3 receptor modulating activity; Formula (I) wherein A is an oxygen atom or group —N(R12)—; (i) R1 is C1-C6-alkyl or a hydrogen atom; and R2 is a hydrogen atom or a group —R5, —Z—Y—R5—Z—NR9R10; —Z—CO—NR9R10; —Z—NR9—CO—R5; or —Z—CO2H; and R3 is a lone pair, or C1-C6-alkyl in which case the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; or (ii) R1 and R3 together with the nitrogen to which they are attached form a heterocycloalkyl ring, and R2 is a hydrogen atom; or a group —R5, —Z—Y—R5, —Z—NR9R10, —Z—CO—NR9R10, —Z—NR9—CO—R5, or —Z—CO2H, in which cases the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; or (iii) R1 and R2 together with the nitrogen to which they are attached form a heterocycloalkyl ring, said ring being substituted by a group —Y—R5, —Z—Y—R5, —Z—NR9R10; —Z—CO—NR9R10; —Z—NR9—CO—R5; or —Z—CO2H and R3 is a lone pair, or C1-C6-alkyl in which case the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; R4 is a group of formula (a), (b), (c) or (d); is an C1-C6-alkyl, aryl, aryl-fused-cycloalkyl, aryl-fused-heterocycloalkyl, heteroaryl, aryl(C1-C8-alkyl)-, heteroaryl(C1-C8-alkyl)-, cycloalkyl or heterocycloalkyl group, and the remaining variables are as defined in the specification.

  化合物(I)的公式具有肌动蛋白M3受体调节活性；其中公式(I)中，A是氧原子或基团-N(R12)-；(i) R1是C1-C6烷基或氢原子；R2是氢原子或基团-R5，-Z-Y-R5-Z-NR9R10; -Z-CO-NR9R10; -Z-NR9-CO-R5; 或-Z-CO2H；R3是孤对电子或C1-C6烷基，在这种情况下，它附着的氮原子是季铵氮并带有正电荷；或(ii) R1和R3与它们附着的氮形成杂环烷基环，R2是氢原子；或基团-R5，-Z-Y-R5，-Z-NR9R10，-Z-CO-NR9R10，-Z-NR9-CO-R5或-Z-CO2H，在这些情况下，它附着的氮原子是季铵氮并带有正电荷；或(iii) R1和R2与它们附着的氮形成杂环烷基环，该环被基团-Y-R5，-Z-Y-R5，-Z-NR9R10，-Z-CO-NR9R10，-Z-NR9-CO-R5或-Z-CO2H取代，R3是孤对电子或C1-C6烷基，在这种情况下，它附着的氮原子是季铵氮并带有正电荷；R4是公式(a)，(b)，(c)或(d)的基团；是C1-C6烷基，芳基，芳基融合环烷基，芳基融合杂环烷基，杂芳基，芳基(C1-C8烷基)-，杂芳基(C1-C8烷基)-，环烷基或杂环烷基基团，其余变量如规范所定义。
• BICYCLO[2.2.1]HEPT-7-YLAMINE DERIVATIVES AND THEIR USES
  申请人：Finch Harry

  公开号：US20110319446A1

  公开（公告）日：2011-12-29

  Compounds of formula (I) have muscarinic M3 receptor modulating activity; wherein A is an oxygen atom or group —N(R 12 )—; (i) R 1 is C 1 -C 6 -alkyl or a hydrogen atom; and R 2 is a hydrogen atom or a group —R 5 , —Z—Y—R 5 , —Z—NR 9 R 10 ; —Z—CO—NR 9 R 10 ; —Z—NR 9 —CO—R 5 ; or —Z—CO 2 H; and R 3 is a lone pair, or C 1 -C 6 -alkyl in which case the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; or (ii) R 1 and R 3 together with the nitrogen to which they are attached form a heterocycloalkyl ring, and R 2 is a hydrogen atom; or a group —R 5 , —Z—Y—R 5 , —Z—NR 9 R 10 , —Z—CO—NR 9 R 10 , —Z—NR 9 —CO—R 5 , or —Z—CO 2 H, in which cases the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; or (iii) R 1 and R 2 together with the nitrogen to which they are attached form a heterocycloalkyl ring, said ring being substituted by a group —Y—R 5 , —Z—Y—R 5 , —Z—NR 9 R 10 ; —Z—CO—NR 9 R 10 ; —Z—NR 9 —CO—R 5 ; or —Z—CO 2 H and R 3 is a lone pair, or C 1 -C 6 -alkyl in which case the nitrogen atom to which it is attached is a quaternary nitrogen and carries a positive charge; R 4 is a group of formula (a), (b), (c) or (d); is an C 1 -C 6 -alkyl, aryl, aryl-fused-cycloalkyl, aryl-fused-heterocycloalkyl, heteroaryl, aryl(C 1 -C 8 -alkyl)-, heteroaryl(C 1 -C 8 -alkyl)-, cycloalkyl or heterocycloalkyl group, and the remaining variables are as defined in the specification.

  式(I)的化合物具有肌动蛋白M3受体调节活性；其中A是氧原子或基团—N(R12)—；(i) R1是C1-C6烷基或氢原子；R2是氢原子或基团—R5、—Z—Y—R5、—Z—NR9R10、—Z—CO—NR9R10、—Z—NR9—CO—R5或—Z—CO2H；R3是孤对电子，或C1-C6烷基，此时它所连接的氮原子是季铵氮并带正电荷；或(ii) R1和R3与它们所连接的氮共同形成杂环烷基环，R2是氢原子；或基团—R5、—Z—Y—R5、—Z—NR9R10、—Z—CO—NR9R10、—Z—NR9—CO—R5或—Z—CO2H，此时它所连接的氮原子是季铵氮并带正电荷；或(iii) R1和R2与它们所连接的氮共同形成杂环烷基环，所述环被基团—Y—R5、—Z—Y—R5、—Z—NR9R10、—Z—CO—NR9R10、—Z—NR9—CO—R5或—Z—CO2H取代，R3是孤对电子，或C1-C6烷基，此时它所连接的氮原子是季铵氮并带正电荷；R4是式(a)、(b)、(c)或(d)的基团；是C1-C6烷基、芳基、芳基螺环烷基、芳基螺杂环烷基、杂芳基、芳基(C1-C8烷基)-、杂芳基(C1-C8烷基)-、环烷基或杂环烷基基团，其余变量如规范所定义。
• WO2007/17670
  申请人：——

  公开号：——

  公开（公告）日：——
• US7994211B2
  申请人：——

  公开号：US7994211B2

  公开（公告）日：2011-08-09