[2-((R)-cyclohexylhydroxyphenylmethyl)-oxazol-5-ylmethyl]-dimethyl-(3-phenoxypropyl)-ammonium (Z)-3-carboxyacrylate

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: [2-((R)-cyclohexylhydroxyphenylmethyl)-oxazol-5-ylmethyl]-dimethyl-(3-phenoxypropyl)-ammonium (Z)-3-carboxyacrylate
• 英文别名: [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
• 化学式: C₄H₃O₄*C₂₈H₃₇N₂O₃
• 分子量: 564.679
• InChiKey: CMZYEIQTZNSEKP-RIODZAOZSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.91
• 重原子数：
  41
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  133
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  、 顺丁烯二酸 以 甲醇 、 水 为溶剂， 反应 1.0h， 生成 [2-((R)-cyclohexylhydroxyphenylmethyl)-oxazol-5-ylmethyl]-dimethyl-(3-phenoxypropyl)-ammonium (Z)-3-carboxyacrylate
  参考文献：
  名称：

  WO2007/17669

  摘要：

  公开号：

文献信息

• Azole and Thiazole Derivatives and Their Use
  申请人：Ray Nicholas Charles

  公开号：US20100113540A1

  公开（公告）日：2010-05-06

  Compounds of formula (I) are useful in the treatment of diseases where enhanced M3 receptor activation is implicated, such as respiratory tract diseases: wherein (i) R 1 is C 1 -C 6 -alkyl or hydrogen; and R 2 is hydrogen or a group —R 7 , —Z—Y—R 7 , —Z—NR 9 R 10 ; —Z—CO—NR 9 R 10 , —Z—NR 9 — [AE11] C(O)O—R 7 , or —Z—C(O)—R 7 ; and R 3 is a lone pair, or C 1 C 6 -alkyl; 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 lone pair or a group —R 7 , —Z—Y—R 7 , —Z—NR 9 R 10 , —Z—CO—NR 9 R 10 , —Z—NR 9 — [AE12] C(O)O—R 7 ; or; —Z—C(O)—R 7 ; 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 7 , —Z—Y—R 7 , —Z—NR 9 R 10 ; —Z—CO—NR 9 R 10 ; —Z—NR 9 — [AE13] C(O)O—R 7 ; or; —Z—C(O)—R 7 ; and R 3 is a lone pair, or C 1 -C 6 -alkyl; R 4 and R 5 are independently selected from the group consisting of aryl, ary-tfused-heterocycloalkyl, heteroaryl, C 1 -C 6 -alkyl, cycloalkyl; R 6 is —OH, C 1 -C 6 -alkyl, C 1 -C 6 -alkoxy, hydroxy-C 1 -C 6 -alkyl, nitrile, a group CONR 8 2 or a hydrogen atom; A is an oxygen or a sulfur atom; X is an alkylene, alkenylene or alkynylene group; R 7 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; R 8 is C 1 -C 6 -alkyl or a hydrogen atom; Z is a C 1 -C 16 -alkylene, C 2 -C 16 -alkenylene or C 2 -C 16 -alkynylene group; Y is a bond or oxygen atom; R 9 and R 10 are independently a hydrogen atom, C 1 -C 6 -alkyl, aryl, aryl-fused-heterocycloalkyl, aryl-fused-cycloalkyl, heteroaryl, aryl(C 1 -C 6 -alkyl)-, or heteroaryl(C 1 -C 6 -alkyl)- group; or R 9 and R 10 together with the nitrogen atom to which they are attached form a heterocyclic ring of 48 atoms, optionally containing a further nitrogen or oxygen atom.

  式（I）的化合物在治疗呼吸道疾病等需要增强M3受体激活的疾病中有用，其中（i）R1为C1-C6烷基或氢，R2为氢或基团-R7、-Z-Y-R7、-Z-NR9R10、-Z-CO-NR9R10、-Z-NR9-[AE11]C（O）O-R7或-Z-C（O）-R7，R3为孤对电子或C1-C6烷基；或（ii）R1和R3与它们连接的氮一起形成杂环烷基环，R2为孤对电子或基团-R7、-Z-Y-R7、-Z-NR9R10、-Z-CO-NR9R10、-Z-NR9-[AE12]C（O）O-R7或-Z-C（O）-R7；或（iii）R1和R2与它们连接的氮一起形成杂环烷基环，该环被基团-Y-R7、-Z-Y-R7、-Z-NR9R10、-Z-CO-NR9R10、-Z-NR9-[AE13]C（O）O-R7或-Z-C（O）-R7取代，R3为孤对电子或C1-C6烷基；R4和R5独立地选自芳基、芳基融合的杂环烷基、杂芳基、C1-C6烷基、环烷基；R6为-OH、C1-C6烷基、C1-C6-烷氧基、羟基-C1-C6烷基、腈基、基团CONR82或氢原子；A为氧原子或硫原子；X为烷基、烯基或炔基；R7为C1-C6烷基、芳基、芳基融合的环烷基、芳基融合的杂环烷基、杂芳基、芳基（C1-C8烷基）-、杂芳基（C1-C8烷基）-、环烷基或杂环烷基；R8为C1-C6烷基或氢原子；Z为C1-C16烷基、C2-C16烯基或C2-C16炔基；Y为键或氧原子；R9和R10独立地为氢原子、C1-C6烷基、芳基、芳基融合的杂环烷基、芳基融合的环烷基、杂芳基、芳基（C1-C6烷基）-或杂芳基（C1-C6烷基）-基团；或R9和R10与它们连接的氮原子一起形成48个原子的杂环，可选地含有进一步的氮或氧原子。
• AZOLE AND THIAZOLE DERIVATIVES AND THEIR USE
  申请人：Ray Nicholas Charles

  公开号：US20120277275A1

  公开（公告）日：2012-11-01

  Compounds of formula (I) are useful in the treatment of diseases where enhanced M3 receptor activation is implicated, such as respiratory tract diseases:

  式(I)的化合物在治疗呼吸道疾病等需要增强M3受体激活的疾病中很有用。