Ethyl 4-cyano-4-(3-cyano-5-thienyl)-5-methylhexanate | 350854-42-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Ethyl 4-cyano-4-(3-cyano-5-thienyl)-5-methylhexanate
• 英文别名: ethyl 4-cyano-4-(4-cyanothiophen-2-yl)-5-methylhexanoate
• CAS: 350854-42-1
• 化学式: C₁₅H₁₈N₂O₂S
• 分子量: 290.386
• InChiKey: GBZQJVIONKWIEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  20
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Ethyl 4-cyano-4-(3-cyano-5-thienyl)-5-methylhexanate 在 lithium borohydride 作用下， 以 四氢呋喃 、 水 为溶剂， 以83%的产率得到4-cyano-4-(3-cyano-5-thienyl)-5-methylhexanol
  参考文献：
  名称：

  NITROGENOUS CYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME

  摘要：

  公开号：

  EP1254895B1
• 作为产物：
  描述：

  3-Cyano-5-(1-cyano-2-methylpropyl)thiophene 在 potassium tert-butylate 作用下， 以 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 以60%的产率得到Ethyl 4-cyano-4-(3-cyano-5-thienyl)-5-methylhexanate
  参考文献：
  名称：

  NITROGENOUS CYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME

  摘要：

  公开号：

  EP1254895B1

文献信息

• Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound
  申请人：Eisai Co., Ltd.

  公开号：US20040220193A1

  公开（公告）日：2004-11-04

  The present invention provides a novel compound having a superior calcium antagonism, in particular, a neuron-selective calcium antagonism. Namely, it provides a compound represented by the following formula, a salt thereof or a hydrate of them. 1 In the formula, Ar indicates an optionally substituted 5- to 14-membered aromatic ring etc.; the ring A indicates any one ring selected from a piperazine, a homopiperazine, a piperidine and the like; the ring B indicates an optionally substituted C 3-14 hydrocarbon ring etc.; E indicates a single bond, a group represented by the formula —CO—, etc.; X indicates a single bond, an oxygen atom etc.; R 1 indicates a hydrogen atom, a halogen atom, a hydroxyl group etc.; and D 1 , D 2 , W 1 and W 2 are the same as or different from each other and each represents a single bond or an optionally substituted C 1-6 alkylene chain.

  本发明提供了一种具有卓越的钙拮抗作用，特别是神经元选择性钙拮抗作用的新化合物。即，提供了下式所示的化合物、其盐或水合物。其中，Ar表示可选取的5-至14-成员芳香环等；环A表示选自哌嗪、同哌嗪、吡啶等任意一环；环B表示可选取的C3-14碳氢环等；E表示单键、由公式—CO—表示的基团等；X表示单键、氧原子等；R1表示氢原子、卤原子、羟基等；D1、D2、W1和W2相同或不同，每个代表单键或可选取的C1-6烷基链。
• Piperazine compound and pharmaceutical composition containing the compound
  申请人：Yamamoto Noboru

  公开号：US06906072B1

  公开（公告）日：2005-06-14

  The present invention provides a novel compound having a superior calcium antagonism, in particular, a neuron-selective calcium antagonism. Namely, it provides a compound represented by the following formula, a salt thereof or a hydrate of them. In the formula, Ar indicates an optionally substituted 5- to 14-membered aromatic ring etc.; the ring A indicates any one ring selected from a piperazine, a homopiperazine, a piperidine and the like; the ring B indicates an optionally substituted C 3-14 on hydrocarbon ring etc.; E indicates a single bond, a group represented by the formula —CO—, etc.; X indicates a single bond, an oxygen atom etc.; R 1 indicates a hydrogen atom, a halogen atom, a hydroxyl group etc.; and D 1 , D 2 , W 1 and W 2 are the same as or different from each other and each represents a single bond or an optionally substituted C 1-6 alkylene chain.

  本发明提供了一种具有优异的钙拮抗作用的新化合物，特别是神经元选择性钙拮抗作用。即，提供了以下式子所表示的化合物，其盐或水合物。在该式子中，Ar表示可选择性取代的5-至14-成员芳香环等；环A表示从哌嗪、同哌嗪、哌啶等中选择的任一环；环B表示可选择性取代的C3-14的碳氢环等；E表示单键、由式子- CO-等表示的基团等；X表示单键、氧原子等；R1表示氢原子、卤素原子、羟基等；D1、D2、W1和W2彼此相同或不同，每个代表单键或可选择性取代的C1-6烷基链。
• Nitrogen-containing heterocyclic compounds and pharmaceutical composition containing the compounds
  申请人：Eisai R&D Management Co., Ltd.

  公开号：EP1818326A1

  公开（公告）日：2007-08-15

  The present invention provides a novel compound having a superior calcium antagonism, in particular, a neuron-selective calcium antagonism. Namely, it provides a compound represented by the following formula (I), a salt thereof or a hydrate of them: wherein Ar is a thiophene or benzene ring which may be substituted,the ring A is a piperazine ring, homopiperazine ring or piperidine ring which may be substituted, the ring B is a C6-14 aromatic hydrocarbon ring or 5- to 14-membered aromatic heterocyclic ring which may be substituted, the partial structure -D1-E-D2- is a C1-4 alkylene group, W1 and W2 are the same as or different from each other and each represents (1) a single bond or (2) a C1-6 alkylene chain which may be substituted, X is (1) an oxygen atom, a group represented by (2) the formula -NR2- (wherein R2 indicates a hydrogen atom, or a C1-6 alkyl group, a C3-8 cycloalkyl group, a lower acyl group or a C1-6 alkylsulfonyl group which may be substituted) or (3) -NH-SO2-, R1 is a methyl group, an ethyl group, a n-propyl group or an isopropyl group.

  本发明提供了一种新型化合物，它具有优异的钙拮抗作用，尤其是神经元选择性钙拮抗作用。也就是说，本发明提供了由下式（I）代表的化合物、其盐或它们的水合物： 其中 Ar 是可被取代的噻吩环或苯环，环 A 是可被取代的哌嗪环、均哌嗪环或哌啶环，环 B 是可被取代的 C6-14 芳烃环或 5-14 元芳香杂环，部分结构 -D1-E-D2- 是 C1-4 烯基、W1和W2彼此相同或不同，各自代表(1)单键或(2)可被取代的C1-6亚烷基链，X是(1)氧原子、由(2)式-NR2-（其中R2表示氢原子）代表的基团或C1-6烷基、或 C1-6 烷基、C3-8 环烷基、低级酰基或可能被取代的 C1-6 烷基磺酰基）或 (3) -NH-SO2- 所代表的基团，R1 是甲基、乙基、正丙基或异丙基。
• US6906072B1
  申请人：——

  公开号：US6906072B1

  公开（公告）日：2005-06-14