2-(Tert-butylamino)-1-(3-fluorophenyl)ethanone | 920804-05-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(Tert-butylamino)-1-(3-fluorophenyl)ethanone
• CAS: 920804-05-3
• 化学式: C₁₂H₁₆FNO
• 分子量: 209.26
• InChiKey: DBNVOHZGTSTJDK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  3

文献信息

• INTERMEDIATE COMPOUND FOR SYNTHESIZING PHARMACEUTICAL AGENT AND PRODUCTION METHOD THEREOF
  申请人：OKUYAMA Masahiro

  公开号：US20110251385A1

  公开（公告）日：2011-10-13

  The present invention relates to a production method of an optically active morpholine compound represented by the formula 10, which includes the following steps: wherein each symbol is as defined in the specification. The present invention also relates to a production method of an compound represented by the formula 55, which includes the following steps: wherein each symbol is as defined in the specification. According to the production method of the present invention, an optically active 2-aryl-substituted morpholine compound and 3-oxo-3-(pyrimidin-4-yl)propionate, which are important as starting materials for synthesizing 2-(2-arylmorpholin-4-yl)-1-methyl-1H-[4,4′]bipyrimidinyl-6-one having a tau protein kinase 1 inhibitory activity and useful as a therapeutic drug for Alzheimer's disease and the like, can be produced in a high yield by an industrially advantageous method.

  本发明涉及一种光学活性吗啉化合物的生产方法，其由公式10表示，包括以下步骤：其中每个符号如规范中所定义。本发明还涉及一种由公式55表示的化合物的生产方法，其包括以下步骤：其中每个符号如规范中所定义。根据本发明的生产方法，可以通过一种工业上有利的方法高产地生产重要的起始材料，即光学活性2-芳基取代吗啉化合物和3-氧代-3-(嘧啶-4-基)丙酸酯，用于合成具有tau蛋白激酶1抑制活性的2-(2-芳基吗啉-4-基)-1-甲基-1H-[4,4′]联吡啶基-6-酮，该化合物对阿尔茨海默病等有用作用的治疗药物。
• TRICYCLIC PYRIDO-CARBOXAMIDE DERIVATIVES AS ROCK INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160152628A1

  公开（公告）日：2016-06-02

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective ROCK inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating cardiovascular, smooth muscle, oncologic, neuropathologic, autoimmune, fibrotic, and/or inflammatory disorders using the same.

  本发明提供了式（I）的化合物：或其立体异构体，互变异构体或药学上可接受的盐，其中所有变量如本文所定义。这些化合物是选择性ROCK抑制剂。本发明还涉及包含这些化合物的制药组合物以及使用它们治疗心血管，平滑肌，肿瘤，神经病理，自身免疫，纤维化和/或炎症性疾病的方法。
• Method for synthesizing intermediate compound for synthesizing a pharmaceutical agent
  申请人：Mitsubishi Tanabe Pharma Corporation

  公开号：EP2221304A1

  公开（公告）日：2010-08-25

  Provided is a method for synthesizing an optically active compound represented by the formula (1) wherein R is an aryl optionally having substituent(s) or a heteroaryl optionally having substituent(s), and a carbon atom marked with * is an asymmetric carbon atom; which comprises synthesizing an optically active morpholine compound represented by the formula 10' which in turn comprises the following steps: wherein R is an aryl optionally having substituents(s) or a heteroaryl optionally having substituent(s), R1 is a C1-C6 alkyl, an aralkyl optionally having substituent(s) or a C2-C6 alkenyl, R2 is a C1-C6 alkyl, a C1-C6 haloalkyl, an aryl optionally having substituent(s) or a benzyl optionally having substituent(s) and X2 is a halogen; reacting a compound of the formula 5' with an activated chloroacetic acid or bromoacetic acid in a solvent to give a compound of the formula 6', reacting the compound of the formula 6' with a base to give a compound of the formula 7', reacting the compound of the formula 7' with a reducing agent in a solvent to give a compound of the formula 8', reacting the compound of the formula 8' with a chloroformate to give a compound of the formula 9' and subjecting the compound of the formula 9' to hydrolysis to give the compound of the formula 10'.

  提供了一种合成由式（1）表示的光学活性化合物的方法 其中 R 是可选具有取代基的芳基或可选具有取代基的杂芳基，标有 * 的碳原子是不对称碳原子；该方法包括合成由式 10'代表的具有光学活性的吗啉化合物，该方法又包括以下步骤： 其中 R 是任选具有取代基的芳基或任选具有取代基的杂芳基，R1 是 C1-C6 烷基、任选具有取代基的芳烷基或 C2-C6 烯基，R2 是 C1-C6 烷基、C1-C6 卤代烷基、任选具有取代基的芳基或任选具有取代基的苄基，X2 是卤素；将式 5'化合物与活化的氯乙酸或溴乙酸在溶剂中反应，得到式 6'化合物，将式 6'化合物与碱反应，得到式 7'化合物，将式 7'化合物与还原剂在溶剂中反应，得到式 8'化合物，将式 8'化合物与氯甲酸酯反应，得到式 9'化合物，以及 将式 9'化合物进行水解，得到式 10'化合物。
• US7994315B2
  申请人：——

  公开号：US7994315B2

  公开（公告）日：2011-08-09
• US9914740B2
  申请人：——

  公开号：US9914740B2

  公开（公告）日：2018-03-13