3-isocyano-2,2-dimethyl-butane | 128044-44-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-isocyano-2,2-dimethyl-butane
• 英文别名: 3-Isocyano-2,2-dimethylbutane
• CAS: 128044-44-0
• 化学式: C₇H₁₃N
• 分子量: 111.187
• InChiKey: LSXJIKHGMFLEQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  4.4
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  tricarbonyl(3-methyl-5-phenyl-1-oxapenta-1,2,4-triene)iron(0) 、 3-isocyano-2,2-dimethyl-butane 以 甲苯 为溶剂， 以71%的产率得到{(Ph)vinyl-(Me)ketene (CH(Me)tBu)imine}(tricarbonyl)iron(0)
  参考文献：
  名称：

  （乙烯基乙烯酮）三羰基铁（0）配合物转化为（乙烯基乙烯酮亚胺）三羰基铁（0）配合物

  摘要：

  在80°C下将（乙烯基烯酮）三羰基铁（0）配合物与异腈加热，通过中间（乙烯基烯酮）二羰基异腈三铁（0）配合物得到（乙烯基烯酮亚胺）三羰基铁（0）配合物。

  DOI：

  10.1039/c39900000307

文献信息

• Novel Inhibitors of Glutaminyl Cyclase
  申请人：Thormann Michael

  公开号：US20080221086A1

  公开（公告）日：2008-09-11

  The present invention relates to compounds of formula (I), combinations and uses thereof for disease therapy, or a pharmaceutically acceptable salt, solvate or polymorph thereof, including all tautomers and stereoisomers thereof wherein R 1 represents heteroaryl; -carbocyclyl-heteroaryl; -alkenylheteroaryl or -alkylheteroaryl; R 2 represents alkyl which may optionally be substituted by hydroxy; carbocyclyl, which may optionally be substituted by one or more groups selected from alkyl and hydroxy; aryl; -aryl-heteroaryl; -heteroaryl-aryl; -aryl-heterocyclyl; H; heteroaryl; or heterocyclyl, which may optionally be substituted by one or more groups selected from alkyl oxo and hydroxy; R 3 represents alkyl which may optionally be substituted by one of more groups selected from alkoxy, amine, hydroxy and —C(O)Oalkyl; carbocyclyl, which may optionally be substituted by one or more groups selected from alkyl haloalkyl, alkoxy, amine, hydroxy and —C(O)Oalkyl; -alkyl-aryl; -alkyl(aryl) 2 ; -alkyl-heteroaryl; -alkyl(heteroaryl) 2 ; -alkyl(heteroaryl)(aryl); -aryl-O-aryl; aryl; heterocyclyl, -alkyl-C(O)-heterocyclyl, -alkyl-heterocyclyl, -alkyl-C(O)—NR 5 -heterocyclyl or -alkyl(heterocyclyl) 2 in any of which groups heterocyclyl may be optionally substituted by one or more groups selected from alkyl hydroxy and oxo; -heteroaryl; or -hydroxyalkylaryl; R 4 represents H or C 1-3 alkyl; R 5 represents H or C 1-3 alkyl; and X represents O or S.

  本发明涉及式（I）的化合物，其组合物和用于疾病治疗的用途，或其药学上可接受的盐，溶剂或多晶形式，包括其所有互变异构体和立体异构体，其中R1表示杂环芳基；-碳环芳基-杂环芳基；-烯基杂环芳基或-烷基杂环芳基；R2表示烷基，其可以选择性地被羟基取代；碳环芳基，其可以选择性地被一种或多种从烷基和羟基中选择的基团取代；芳基；-芳基-杂环芳基；-杂环芳基-芳基；-芳基-杂环环基；H；杂环芳基；或杂环环基，其可以选择性地被一种或多种从烷基氧化物和羟基中选择的基团取代；R3表示烷基，其可以选择性地被一种或多种从烷氧基，胺基，羟基和-C（O）O烷基中选择的基团取代；碳环芳基，其可以选择性地被一种或多种从烷基卤代烷基，烷氧基，胺基，羟基和-C（O）O烷基中选择的基团取代；-烷基-芳基；-烷基（芳基）2；-烷基-杂环芳基；-烷基（杂环芳基）2；-烷基（杂环芳基）（芳基）；-芳基-O-芳基；芳基；杂环环基，-烷基-C（O）-杂环环基，-烷基-杂环环基，-烷基-C（O）-NR5-杂环环基或-烷基（杂环环基）2，在其中杂环环基可以选择性地被一种或多种从烷基，羟基和氧化物中选择的基团取代；-杂环芳基；或-羟基烷基芳基；R4表示H或C1-3烷基；R5表示H或C1-3烷基；且X表示O或S。
• Inhibitors of glutaminyl cyclase
  申请人：Thormann Michael

  公开号：US08420684B2

  公开（公告）日：2013-04-16

  The present invention relates to compounds of formula (I), combinations and uses thereof for disease therapy, or a pharmaceutically acceptable salt, solvate or polymorph thereof, including all tautomers and stereoisomers thereof wherein R1 represents heteroaryl; -carbocyclyl-heteroaryl; -alkenylheteroaryl or -alkylheteroaryl; R2 represents alkyl which may optionally be substituted by hydroxy; carbocyclyl, which may optionally be substituted by one or more groups selected from alkyl and hydroxy; aryl; -aryl-heteroaryl; -heteroaryl-aryl; -aryl-heterocyclyl; H; heteroaryl; or heterocyclyl, which may optionally be substituted by one or more groups selected from alkyl oxo and hydroxy; R3 represents alkyl which may optionally be substituted by one of more groups selected from alkoxy, amine, hydroxy and —C(O)Oalkyl; carbocyclyl, which may optionally be substituted by one or more groups selected from alkyl haloalkyl, alkoxy, amine, hydroxy and —C(O)Oalkyl; -alkyl-aryl; -alkyl(aryl)2; -alkyl-heteroaryl; -alkyl(heteroaryl)2; -alkyl(heteroaryl)(aryl); -aryl-O-aryl; aryl; heterocyclyl, -alkyl-C(O)-heterocyclyl, -alkyl-heterocyclyl, -alkyl-C(O)—NR5-heterocyclyl or -alkyl(heterocyclyl)2 in any of which groups heterocyclyl may be optionally substituted by one or more groups selected from alkyl hydroxy and oxo; -heteroaryl; or -hydroxyalkylaryl; R4 represents H or C1-3 alkyl; R5 represents H or C1-3 alkyl; and X represents O or S.

  本发明涉及式（I）的化合物，其组合物和用途用于疾病治疗，或其药学上可接受的盐，溶剂或多形体，包括其所有互变异构体和立体异构体，其中R1代表杂环芳基；-碳环芳基-杂环芳基；-烯基杂环芳基或-烷基杂环芳基；R2代表烷基，可以选择性地被羟基取代；碳环芳基，可以选择性地被一个或多个从烷基和羟基中选择的基团取代；芳基；-芳基-杂环芳基；-杂环芳基-芳基；-芳基-杂环芳基；H；杂环芳基；或杂环芳基，可以选择性地被一个或多个从烷基氧代基和羟基中选择的基团取代；R3代表烷基，可以选择性地被一个或多个从烷氧基，胺，羟基和—C（O）O烷基中选择的基团取代；碳环芳基，可以选择性地被一个或多个从烷基卤代烷基，烷氧基，胺，羟基和—C（O）O烷基中选择的基团取代；-烷基-芳基；-烷基（芳基）2；-烷基-杂环芳基；-烷基（杂环芳基）2；-烷基（杂环芳基）（芳基）；-芳基-O-芳基；芳基；杂环芳基，-烷基-C（O）-杂环芳基，-烷基-杂环芳基，-烷基-C（O）-NR5-杂环芳基或-烷基（杂环芳基）2，其中杂环芳基在任何这些基团中可以选择性地被一个或多个从烷基羟基和氧代基中选择的基团取代；-杂环芳基；或-羟基烷基芳基；R4代表氢或C1-3烷基；R5代表氢或C1-3烷基；且X代表氧或硫。
• WO2008/55947
  申请人：——

  公开号：——

  公开（公告）日：——
• NOVEL INHIBITORS OF GLUTAMINYL CYCLASE
  申请人：Probiodrug AG

  公开号：EP2091945B1

  公开（公告）日：2014-01-15
• US8420684B2
  申请人：——

  公开号：US8420684B2

  公开（公告）日：2013-04-16