3,3-二甲氧基-2-(羟基亚甲基)丙腈钠盐 | 105161-33-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,3-二甲氧基-2-(羟基亚甲基)丙腈钠盐
• 英文名称: sodium (E)-2-cyano-3,3-dimethoxyprop-1-en-1-olate
• 英文别名: sodium;(E)-2-cyano-3,3-dimethoxyprop-1-en-1-olate
• CAS: 105161-33-9
• 化学式: C₆H₈NO₃*Na
• 分子量: 165.124
• InChiKey: FOXHAHBHIMREKV-FXRZFVDSSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.62
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  65.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3,3-二甲氧基-2-(羟基亚甲基)丙腈钠盐 以59%的产率得到
  参考文献：
  名称：

  MONNET, MARIE ODILE;FAURET, THIERRY;LEVACHER, VINCENT;DUPAS, GEORGES;BOUR+, J. HETEROCYCL. CHEM., 26,(1989) N, C. 1029-1037

  摘要：

  DOI：
• 作为产物：
  描述：

  甲酸甲酯 、 氰基乙醛缩二甲醇 在 sodium hydride 作用下， 以 乙醚 为溶剂， 反应 48.0h， 生成 3,3-二甲氧基-2-(羟基亚甲基)丙腈钠盐
  参考文献：
  名称：

  Facile Synthesis of Annelated NADH Model Precursors

  摘要：

  本文描述了一种获得δ-氰基融合吡啶衍生物（NADH 模型的前体）的便捷途径。该方法涉及 3,3-二甲氧基-2-甲酰基丙腈钠盐 (1) 与电子捐赠杂环的氨基衍生物的反应，从而通过简单的一锅合成获得所需的产物。

  DOI：

  10.1055/s-1987-28195

文献信息

• [EN] 6,7,8,9-SUBSTITUTED 1-PHENYL-1,5-DIHYDRO-PYRIDO[3,2-B]INDOL-2-ONES USEFUL AS ANTI-INFECTIVE PHARMACEUTICAL AGENTS<br/>[FR] 6,7,8,9-SUBSTITUE 1-PHENYL-1,5-DIHYDRO-PYRIDO[3,2-B]INDOL-2-ONES CONVENANT COMME AGENTS PHARMACEUTIQUES ANTI-INFECTIEUX
  申请人：TIBOTEC PHARM LTD

  公开号：WO2005111035A1

  公开（公告）日：2005-11-24

  This invention concerns the compounds (I); the N-oxides, salts, stereoisomeric forms, racemic mixtures, prodrugs, esters and metabolites thereof, wherein X is NR2, O, S, SO, SO2; R1 is hydrogen, cyano, halo, substituted carbonyl, methanimidamidyl, N-hydroxy-methanimidamidyl, mono- or di(C1-4alkyl)methanimidamidyl, Het1 or Het2; n is 1, 2 or 3; R2 is hydrogen, aryl substituted with a radical -COOR4; or R2 is substituted C1-10alkyl, C2-10alkenyl or C3-7cycloalkyl; or R2 is a radical of formula: (b-1); (b-2); -CpH2p-CH(OR14)-CqH2q-R15 (b-3); -CH2-CH2-(O-CH2-CH2)m-OR14 (b-4); -CH2-CH2-(O-CH2-CH2)m-NR5aR5b (b-5); -a1=a2-a3=a4- is -CH=CH-CH=CH- ; -N=CH-CH=CH- ;-CH=N-CH=CH- ; -CH=CH- N=CH- ; -CH=CH-CH=N- (c-5); wherein one of the hydrogen atoms in (c-1) - (c-5) is replaced by particular radicals; R3 is nitro, cyano, amino, halo, hydroxy, C1-4alkyloxy, hydroxycarbonyl, substituted carbonyl, methanimidamidyl, mono- or di(C1-4alkyl)methanimidamidyl, N-hydroxy- methanimidamidyl or Het1.

  本发明涉及化合物(I)；其N-氧化物、盐、立体异构体、外消旋混合物、前药、酯和代谢物，其中X是NR2，O，S，SO，SO2；R1是氢、氰基、卤素、取代的羰基、甲亚胺基、N-羟基甲亚胺基、单或双(C1-4烷基)甲亚胺基、Het1或Het2；n是1、2或3；R2是氢、由自由基-COOR4取代的芳基；或R2是取代的C1-10烷基、C2-10烯基或C3-7环烷基；或R2是公式(b-1)；(b-2)；的自由基-CpH2p-CH(OR14)-CqH2q-R15 (b-3)；-CH2-CH2-(O-CH2-CH2)m-OR14 (b-4)；-CH2-CH2-(O-CH2-CH2)m-NR5aR5b (b-5)；-a1=a2-a3=a4-是-CH=CH-CH=CH-；-N=CH-CH=CH-；-CH=N-CH=CH-；-CH=CH-N=CH-；-CH=CH-CH=N-(c-5)；其中(c-1)-(c-5)中的一个氢原子被特定自由基取代；R3是硝基、氰基、氨基、卤素、羟基、C1-4烷氧基、羟基羰基、取代羰基、甲亚胺基、单或双(C1-4烷基)甲亚胺基、N-羟基甲亚胺基或Het1。
• BRIDGED BICYCLIC AMINO THIAZINE DIOXIDE COMPOUNDS AS INHIBITORS OF BETA-SECRETASE AND METHODS OF USE THEREOF
  申请人：AMGEN INC.

  公开号：US20150038497A1

  公开（公告）日：2015-02-05

  The present invention provides a new class of compounds useful for the modulation of beta-secretase enzyme (BACE) activity. The compounds have a general Formula I: wherein variables A 4 , A 5 , A 6 , A 8 , R 1 , R 2 , R 3 , R 7 and n of Formula I, independently, are defined herein. The invention also provides pharmaceutical compositions comprising the compounds, and corresponding uses of the compounds and compositions for treatment of disorders and/or conditions related to A-beta plaque formation and deposition, resulting from the biological activity of BACE. Such BACE mediated disorders include, for example, Alzheimer's Disease, cognitive deficits, cognitive impairments, schizophrenia and other central nervous system conditions. The invention further provides compounds of Formula II and sub-formula embodiments thereof, compounds of Formula III, intermediates and processes and methods useful for the preparation of compounds of Formulas I-III, and sub-Formulas thereof.

  本发明提供了一类新的化合物，用于调节β-分泌酶（BACE）活性。这些化合物具有一般的化学式I： 其中化学式I中的变量A4、A5、A6、A8、R1、R2、R3、R7和n，在本文中分别定义。该发明还提供了包括这些化合物的药物组合物，以及这些化合物和组合物用于治疗与A-beta斑块形成和沉积相关的疾病和/或症状的对应用途，这些疾病和症状是由BACE的生物活性引起的。这种由BACE介导的疾病包括阿尔茨海默病、认知缺陷、认知障碍、精神分裂症和其他中枢神经系统疾病。该发明还提供了化学式II和其亚式化合物、化学式III的化合物、中间体以及用于制备化学式I-III及其亚式化合物的化合物的制备的过程和方法。
• FUSED MULTI-CYCLIC SULFONE COMPOUNDS AS INHIBITORS OF BETA-SECRETASE AND METHODS OF USE THEREOF
  申请人：AMGEN INC.

  公开号：US20140213581A1

  公开（公告）日：2014-07-31

  The present invention provides a new class of compounds useful for the modulation of beta-secretase enzyme (BACE) activity. The compounds have a general Formula I: wherein variables A 5 , A 6 , A 8 , R 1 , R 2 , R 3 , R 7 , X, Y, n and o of Formula I, independently, are defined herein. The invention also provides pharmaceutical compositions comprising the compounds, and corresponding uses of the compounds and compositions for treatment of disorders and/or conditions related to A-beta plaque formation and deposition, resulting from the biological activity of BACE. Such BACE mediated disorders include, for example, Alzheimer's Disease, cognitive deficits, cognitive impairments, schizophrenia and other central nervous system conditions. The invention further provides compounds of Formula II and sub-formula embodiments thereof, compounds of Formula III, intermediates and processes and methods useful for the preparation of compounds of Formulas I-III, and sub-Formulas thereof.

  本发明提供了一类新的化合物，用于调节β-分泌酶（BACE）活性。这些化合物具有一般的化学式I： 其中化学式I中的变量A 5 、A 6 、A 8 、R 1 、R 2 、R 3 、R 7 、X、Y、n和o在此独立定义。该发明还提供了包含这些化合物的药物组合物，以及这些化合物和组合物用于治疗与A-beta斑块形成和沉积相关的疾病和/或症状的对应用途，这些疾病和症状是由BACE的生物活性引起的。这种由BACE介导的疾病包括阿尔茨海默病、认知缺陷、认知障碍、精神分裂症和其他中枢神经系统疾病。该发明还提供了化学式II和其亚式化合物、化学式III的化合物、中间体以及用于制备化学式I-III及其亚式化合物的化合物的制备过程和方法。
• AMINO-DIHYDROTHIAZINE AND AMINO-DIOXIDO DIHYDROTHIAZINE COMPOUNDS AS BETA-SECRETASE ANTAGONISTS AND METHODS OF USE
  申请人：Amgen Inc.

  公开号：US20140107109A1

  公开（公告）日：2014-04-17

  The present invention provides a new class of compounds useful for the modulation of beta-secretase enzyme (BACE) activity. The compounds have a general Formula I: wherein variables A 4 , A 5 , A 6 , A 8 , R 1 , R 2 , R 3 , R 7 and n of Formula I, independently, are defined herein. The invention also provides pharmaceutical compositions comprising the compounds, and corresponding uses of the compounds and compositions for treatment of disorders and/or conditions related to A-beta plaque formation and deposition, resulting from the biological activity of BACE. Such BACE mediated disorders include, for example, Alzheimer's Disease, cognitive deficits, cognitive impairments, schizophrenia and other central nervous system conditions. The invention further provides compounds of Formula II and sub-formula embodiments thereof, intermediates and processes and methods useful for the preparation of compounds of Formulas I-II.

  本发明提供了一类新的化合物，用于调节β-分泌酶（BACE）活性。这些化合物具有一般的化学式I： 其中化学式I中的变量A4、A5、A6、A8、R1、R2、R3、R7和n在此独立地被定义。该发明还提供了包含这些化合物的药物组合物，以及这些化合物和组合物用于治疗与A-beta斑块形成和沉积相关的疾病和/或症状的对应用途，这些疾病和症状是由BACE的生物活性引起的。这种由BACE介导的疾病包括阿尔茨海默病、认知缺陷、认知障碍、精神分裂症和其他中枢神经系统疾病。该发明还提供了化学式II的化合物及其亚式化合物，中间体和用于制备化学式I-II化合物的有用过程和方法。
• [EN] 1-HETEROCYCLYL-1,5-DIHYDRO-PYRIDO[3,2-B]INDOL-2-ONES<br/>[FR] 1-HETEROCYCLYL-1,5-DIHYDRO-PYRIDO[3,2-B]INDOL-2-ONES
  申请人：TIBOTEC PHARM LTD

  公开号：WO2005111047A1

  公开（公告）日：2005-11-24

  1-heterocyclyl-1,5-dihydro-pyrido[3,2-b]indo l-2-ones of formula (I): the N-oxides, salts, stereoisomeric forms, racemic mixtures, prodrugs, esters and metabolites thereo f, wherein n is 1, 2 or 3; R1 is hydrogen, cyano, halo, substituted carbonyl, methanimidamidyl, N-hydroxy- methanimidamidyl, mono- or di(C1-4alkyl)methanimidamidyl, Het1 or Het2; X is NR2, O, S, SO, SO2; R2 is hydrogen, C1-10alkyl, C2-10alkenyl, C3-7cycloalkyl, which are optionally substituted; R2 is aryl subst ituted with -COOR4 ; or R2 is: (b-1); (b-2); -CpH2p-CH(OR14)-CqH2q-R15 (b-3); -CH2-CH2-(O-CH2 -CH2)m-OR14 (b-4); -CH2-CH2-(O-CH2-CH2)m-NR5aR5b (b-5); -a1=a2-a3=a4- is -CH=CH-CH=CH-; -N=CH-CH=CH-; -CH=N-CH=CH-; -CH=CH-N=CH-; -CH=CH-CH=N-; wherein hydrogen atoms in (c-1) - (c-5) may be replaced by certain radicals; R3 is a monocyclic or bicyclic aromatic heterocyclic ring system that can be substituted.

  公式（I）的1-杂环基-1,5-二氢吡啶并[3,2-b]吲哚-2-酮：其N-氧化物、盐、立体异构体形式、消旋混合物、前药、酯及其代谢物，其中n为1、2或3；R1为氢、氰基、卤素、取代的羰基、甲基亚胺基、N-羟基甲基亚胺基、单取代或双(C1-4烷基)甲基亚胺基、Het1或Het2；X为NR2、O、S、SO、SO2；R2为氢、C1-10烷基、C2-10烯基、C3-7环烷基，可选择性地取代；R2为芳基，取代基为-COOR4；或R2为：(b-1)；(b-2)；-CpH2p-CH(OR14)-CqH2q-R15（b-3）；-CH2-CH2-(O-CH2-CH2)m-OR14（b-4）；-CH2-CH2-(O-CH2-CH2)m-NR5aR5b（b-5）；-a1=a2-a3=a4-为-CH=CH-CH=CH-；-N=CH-CH=CH-；-CH=N-CH=CH-；-CH=CH-N=CH-；-CH=CH-CH=N-；其中（c-1）-（c-5）中的氢原子可被某些基团取代；R3为可取代的单环或双环芳香杂环环系统。