4-[3-(1-ethylaminocarbonylpiperidin-4-yl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 4-[3-(1-ethylaminocarbonylpiperidin-4-yl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile
• 英文别名: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-ethylpiperidine-1-carboxamide
• 化学式: C₂₁H₂₄F₃N₅O₂S
• 分子量: 467.515
• InChiKey: DHBAUKXTJLNUHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  112
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-(4,4-dimethyl-5-oxo-3-(piperidin-4-yl)-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile 、 异氰酸乙酯 以 乙腈 为溶剂， 反应 3.0h， 以86%的产率得到4-[3-(1-ethylaminocarbonylpiperidin-4-yl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile
  参考文献：
  名称：

  EP1790640

  摘要：

  公开号：

文献信息

• NOVEL IMIDAZOLIDINE DERIVATIVE AND USE THEREOF
  申请人：CHUGAI SEIYAKU KABUSHIKI KAISHA

  公开号：EP1790640A1

  公开（公告）日：2007-05-30

  According to the present invention, a compound represented by formula (I): wherein Q is: A is a hydrogen atom, a halogen atom, -ORa or a C1-4 alkyl group which may be substituted by one or more halogen atoms; E is independently selected from a C1-6 alkyl group; m is selected from integers from 0 to 3; R2 and R3 are independently selected from a C1-6 alkyl group; X1 and X2 are independently selected from O and S; Y is selected from an arylene group and a divalent 5- or 6-membered monocyclic or 8- to 10-membered condensed heterocyclic group, wherein the arylene group and the heterocyclic group may be substituted by 1 to 3 substituents independently selected from E1; E1 is independently selected from a hydroxyl group, a halogen atom, a C1-4 alkyl group, a cyano group, a C1-4 alkoxy group, a carbamoyl group, a C1-4 alkylcarbamoyl group, a di(C1-4 alkyl)carbamoyl group, an amino group, a C1-4 alkylamino group, a di(C1-4 alkyl)amino group, a sulfamoyl group, a C1-4 alkylsulfamoyl group and a di(C1-4 alkyl)sulfamoyl group; Z is -CON(-Ra)-, -CO-, -COO-, -NRa-C(=NH)NRb-, -NRa-C(=N-CN)NRb-, N(-Ra)COO-, -C(=NH)-, -SO2-, -SO2N(-Ra)-, -SO2NR1-, -N(-Ra)CO-, -N(-Ra)CON(-Rb)-, -N(COR1)CO-, -N(-Ra)SO2-, -N(SO2R1)SO2-, -N(-Ra)- or -N(-Ra)SO2N(-Rb)-; R1 is independently a hydrogen atom, a hydroxyl group, a C1-6 alkyl group which may be substituted by one or more substituents, a heterocyclic group which may be substituted by one or more substituents, an aryl group which may be substituted by one or more substituents, a C3-8 cycloalkyl group which may be substituted by one or more substituents or a C3-8 cycloalkenyl group which may be substituted by one or more substituents, or a salt, prodrug or solvate thereof is provided. Furthermore, a pharmaceutical composition containing the compound, and the like are also provided.

  根据本发明，一种由式 (I) 代表的化合物： 其中 Q 是 A 是氢原子、卤素原子、-ORa 或可被一个或多个卤素原子取代的 C1-4 烷基；E 独立选自 C1-6 烷基；m 选自 0 至 3 的整数；R2 和 R3 独立选自 C1-6 烷基；X1和X2独立选自O和S； Y选自芳基和二价5或6元单环或8至10元缩合杂环基团，其中芳基和杂环基团可被1至3个独立选自E1的取代基取代； E1 独立选自羟基、卤素原子、C1-4 烷基、氰基、C1-4 烷氧基、氨基甲酰基、C1-4 烷基氨基甲酰基、二(C1-4 烷基)氨基甲酰基、氨基、C1-4 烷基氨基、二(C1-4 烷基)氨基、氨基磺酰基、C1-4 烷基氨基磺酰基和二(C1-4 烷基)氨基磺酰基；Z 是-CON(-Ra)-、-CO-、-COO-、-NRa-C(=NH)NRb-、-NRa-C(=N-CN)NRb-、N(-Ra)COO-、-C(=NH)-、-SO2-、-SO2N(-Ra)-、-SO2NR1-、-N(-Ra)CO-、-N(-Ra)CON(-Rb)-、-N(COR1)CO-、-N(-Ra)SO2-、-N(SO2R1)SO2-、-N(-Ra)-或-N(-Ra)SO2N(-Rb)-；R1 独立地为氢原子、羟基、可被一个或多个取代基取代的 C1-6 烷基、可被一个或多个取代基取代的杂环基、可被一个或多个取代基取代的芳基、可被一个或多个取代基取代的 C3-8 环烷基或可被一个或多个取代基取代的 C3-8 环烯基，或其盐、原药或溶液。此外，还提供了含有该化合物的药物组合物等。
• US8470829B2
  申请人：——

  公开号：US8470829B2

  公开（公告）日：2013-06-25
• EP1790640
  申请人：——

  公开号：——

  公开（公告）日：——