methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxane-5-yl)butanoate | 1219494-76-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxane-5-yl)butanoate
• 英文别名: methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxane5-yl)butanoate；methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate
• CAS: 1219494-76-4
• 化学式: C₁₂H₁₈O₆
• 分子量: 258.271
• InChiKey: ZCDRYIMMZBFDBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxane-5-yl)butanoate 在 盐酸 、 一水合肼 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 甲醇 、 溶剂黄146 为溶剂， 反应 6.0h， 生成 3-(1,1-dihydroxymethylethyl)-4-(2-methoxyphenyl)-5-(4-thiophene-3-ylphenyl)-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazole-6-one
  参考文献：
  名称：

  EP2336109

  摘要：

  公开号：
• 作为产物：
  描述：

  N-methoxy-N,2,2,5-tetramethyl-1,3-dioxane-5-carboxylic acid amid 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 6.5h， 生成 methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxane-5-yl)butanoate
  参考文献：
  名称：

  EP2336109

  摘要：

  公开号：

文献信息

• [EN] RSV ANTIVIRAL PYRAZOLO- AND TRIAZOLO-PYRIMIDINE COMPOUNDS<br/>[FR] COMPOSÉS DE PYRAZOLO- ET TRIAZOLO-PYRIMIDINE ANTIVIRAUX DU VIRUS RESPIRATOIRE SYNCYTIAL (VRS)
  申请人：JANSSEN SCIENCES IRELAND UC

  公开号：WO2016174079A1

  公开（公告）日：2016-11-03

  The invention concerns novel substituted pyrazolo- and triazolo-pyrimidine compounds of formula (I) having antiviral activity, in particular, having an inhibitory activity on the replication of the respiratory syncytial virus (RSV). The invention further concerns pharmaceutical compositions comprising these compounds and the compounds for use in the treatment of respiratory syncytial virus infection.

  这项发明涉及具有抗病毒活性的新型取代吡唑并三唑基嘧啶化合物，其化学式为(I)，特别是对呼吸道合胞病毒（RSV）复制具有抑制活性。该发明还涉及包含这些化合物的药物组合物，以及用于治疗呼吸道合胞病毒感染的化合物。
• NOVEL PYROLINONE DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME
  申请人：Kai Hiroyuki

  公开号：US20110183939A1

  公开（公告）日：2011-07-28

  The present invention provides a novel P2X 3 and/or P2X 2 / 3 receptor antagonist. A compound represented by the formula (I); wherein Z 1 is optionally protected hydroxy, etc.; Z 2 is —C(═O)—, etc.; Z 3a and Z 3b are taken together ═O or ═S; t is an integer of 0 to 4; R 4a and R 4b are each independently, hydrogen or substituted or unsubstituted lower alkyl, etc.; m and n are each independently an integer of 0 to 2; k is an integer of 0 or 1; Ring A is an aromatic carbocyclic ring or a heterocyclic ring, etc.; B is aromatic carbocyclic ring-diyl or heterocyclic ring-diyl, etc.; R 1a and R 1b are each independently halogen, hydroxy, substituted or unsubstituted lower alkyl, etc.; R 2 is substituted or unsubstituted alkyl, etc.; R 3 is substituted or unsubstituted alkyl, substituted or unsubstituted aryl or a substituted or unsubstituted heterocyclic group, etc.; or its pharmaceutically acceptable salt, or a solvate thereof is provided.

  本发明提供了一种新型的P2X3和/或P2X2/3受体拮抗剂。化合物由公式（I）表示；其中，Z1是可选的保护羟基等；Z2是-C（═O）-等；Z3a和Z3b一起取═O或═S；t为0至4的整数；R4a和R4b各自独立地为氢或取代或未取代的低碳基等；m和n各自独立地为0至2的整数；k为0或1的整数；环A是芳香环烃环或杂环环，等；B是芳香环烃环二基或杂环环二基等；R1a和R1b各自独立地为卤素、羟基、取代或未取代的低碳基等；R2为取代或未取代的烷基等；R3为取代或未取代的烷基、取代或未取代的芳基或取代或未取代的杂环基等；或其药学上可接受的盐或其溶剂。
• Pyrolinone derivative and pharmaceutical composition comprising the same
  申请人：Kai Hiroyuki

  公开号：US08575197B2

  公开（公告）日：2013-11-05

  The present invention provides a novel P2X3 and/or P2X2/3 receptor antagonist. A compound represented by the formula (I): wherein Z1 is optionally protected hydroxy, etc.; Z2 is —C(═O)—, etc.; Z3a and Z3b are taken together ═O or ═S; t is an integer of 0 to 4; R4a and R4b are each independently, hydrogen or substituted or unsubstituted lower alkyl, etc.; m and n are each independently an integer of 0 to 2; k is an integer of 0 or 1; Ring A is an aromatic carbocyclic ring or a heterocyclic ring, etc.; B is aromatic carbocyclic ring-diyl or heterocyclic ring-diyl, etc.; R1a and R1b are each independently halogen, hydroxy, substituted or unsubstituted lower alkyl, etc.; R2 is substituted or unsubstituted alkyl, etc.; R3 is substituted or unsubstituted alkyl, substituted or unsubstituted aryl or a substituted or unsubstituted heterocyclic group, etc.; or its pharmaceutically acceptable salt, or a solvate thereof is provided.

  本发明提供了一种新型的P2X3和/或P2X2/3受体拮抗剂。化合物的结构式如下（I）：其中Z1是可选择的保护羟基等；Z2是—C（═O）—等；Z3a和Z3b一起取═O或═S；t是0到4的整数；R4a和R4b各自独立地是氢或取代或未取代的低碳基等；m和n各自独立地是0到2的整数；k是0或1的整数；环A是芳香碳环或杂环等；B是芳香碳环二基或杂环二基等；R1a和R1b各自独立地是卤素、羟基、取代或未取代的低碳基等；R2是取代或未取代的烷基等；R3是取代或未取代的烷基、取代或未取代的芳基或取代或未取代的杂环基等；或其药学上可接受的盐或其溶剂。
• NOVEL PYRROLINONE DERIVATIVE AND MEDICINAL COMPOSITION CONTAINING SAME
  申请人：Shionogi&Co., Ltd.

  公开号：EP2336109A1

  公开（公告）日：2011-06-22

  The present invention provides a novel P2X3 and/or P2X2/3 receptor antago nist. A compound represented by the formula (I): wherein Z1 is optionally protected hydroxy, etc.; Z2 is -C(=O)-, etc.; Z3a and Z3b are taken together =O or =S; t is an integer of 0 to 4; R4a and R4b are each independently, hydrogen or substituted or unsubstituted lower alkyl, etc.; m and n are each independently an integer of 0 to 2; k is an integer of 0 or 1; Ring A is an aromatic carbocyclic ring or a heterocyclic ring, etc.; B is aromatic carbocyclic ring-diyl or heterocyclic ring-diyl, etc.; R1a and R1b are each independently halogen, hydroxy, substituted or unsubstituted lower alkyl, etc.; R2 is substituted or unsubstituted alkyl, etc. R3 is substituted or unsubstituted alkyl, substituted or unsubstituted aryl or a substituted or unsubstituted heterocyclic group, etc.; or its pharmaceutically acceptable salt, or a solvate thereof is provided.

  本发明提供了一种新型 P2X3 和/或 P2X2/3 受体拮抗剂。 由式（I）代表的化合物： 其中 Z1 是任选保护的羟基等；Z2 是-C(＝O)-等；Z3a 和 Z3b 合在一起是＝O 或＝S；t 是 0 至 4 的整数；R4a 和 R4b 各自独立地是氢、取代或未取代的低级烷基等。R1a和R1b各自独立地为卤素、羟基、取代或未取代的低级烷基等；R2为取代或未取代的烷基等；R3为取代或未取代的低级烷基等；R4a和R4b各自独立地为氢、取代或未取代的低级烷基等；R5为取代或未取代的低级烷基等；R6为取代或未取代的低级烷基等；R7为取代或未取代的低级烷基等；R8为取代或未取代的低级烷基等；R9为取代或未取代的低级烷基等；R10为取代或未取代的低级烷基等。R3 是取代或未取代的烷基、取代或未取代的芳基或取代或未取代的杂环基团等；或其药学上可接受的盐或其溶液。
• RSV antiviral pyrazolo- and triazolo-pyrimidine compounds
  申请人：Janssen Sciences Ireland UC

  公开号：US10208048B2

  公开（公告）日：2019-02-19

  The invention concerns novel substituted pyrazolo- and triazolo-pyrimidine compounds of formula (I) having antiviral activity, in particular, having an inhibitory activity on the replication of the respiratory syncytial virus (RSV). The invention further concerns pharmaceutical compositions comprising these compounds and the compounds for use in the treatment of respiratory syncytial virus infection.

  本发明涉及具有抗病毒活性，特别是对呼吸道合胞病毒（RSV）的复制具有抑制活性的新型取代式吡唑和三唑并嘧啶化合物。本发明还涉及包含这些化合物的药物组合物以及用于治疗呼吸道合胞病毒感染的化合物。