methyl 2-{[(4S)-4-hydroxy-4-methylisoxazolidin-2-yl]carbonyl}benzoate | 644970-78-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 2-{[(4S)-4-hydroxy-4-methylisoxazolidin-2-yl]carbonyl}benzoate
• 英文别名: (S)-2-(4-hydroxy-4-methylisoxazole-2-carbonyl)benzoic acid methyl ester；2-[[(4S)-4-hydroxy-4-methyl-2-isoxazolidinyl]carbonyl]-benzoic acid methyl ester；2-[[(4S)-4-hydroxv-4-methyl-2-isoxazolidinyl]carbonyl]benzoic acid methyl ester；(S)-Methyl 2-(4-hydroxy-4-methylisoxazolidine-2-carbonyl)benzoate；methyl 2-[(4S)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]benzoate
• CAS: 644970-78-5
• 化学式: C₁₃H₁₅NO₅
• 分子量: 265.266
• InChiKey: YNLMJEPXHLXGRQ-ZDUSSCGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  76.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P264,P280,P302+P352,P337+P313,P305+P351+P338,P362+P364,P332+P313
• 危险性描述：
  H315,H319

反应信息

• 作为反应物：
  描述：

  methyl 2-{[(4S)-4-hydroxy-4-methylisoxazolidin-2-yl]carbonyl}benzoate 在 盐酸 作用下， 以 水 为溶剂， 反应 4.0h， 以72%的产率得到(4S)-4-methylisoxazolidin-4-ol hydrochloric salt
  参考文献：
  名称：

  光学纯的4-烷基异恶唑烷-4-醇的简单有效合成

  摘要：

  N-羟基邻苯二甲酰亚胺与光学纯的表氯醇之间的反应，然后添加甲醇，代表了合成高对映体纯度的异恶唑烷-4-醇的简单方法。在相同条件下，缩水甘油基芳烃磺酸盐的反应可根据磺酸盐的性质而产生不同的产物。该性质使得可以从相同的手性环氧化物起始原料合成4-甲基异恶唑烷丁-4-醇的两种对映体。

  DOI：

  10.1016/j.tetlet.2006.08.054
• 作为产物：
  描述：

  (S)-2-((2-methyloxiran-2-yl)methoxy)isoindoline-1,3-dione 在 盐酸 、 三乙胺 作用下， 以 水 为溶剂， 反应 4.0h， 生成 methyl 2-{[(4S)-4-hydroxy-4-methylisoxazolidin-2-yl]carbonyl}benzoate
  参考文献：
  名称：

  一种抑制单羧酸转运蛋白的嘧啶二酮衍生物

  摘要：

  本发明涉及一种抑制单羧酸转运蛋白的嘧啶二酮衍生物，为式（I）化合物和/或其药学上可接受的盐，和/或其立体异构体，和/或其溶剂合物，该化合物具有抑制单羧酸转运蛋白活性，还包括含有式（I）化合物的药物组合物以及它们在治疗中的用途。

  公开号：

  CN109422749B

文献信息

• [EN] NOVEL TRICYCLIC SPIROPIPERIDINES OR SPIROPYRROLIDINES<br/>[FR] NOUVELLES SPIROPIPERIDINES OU SPIROPYRROLIDINES TRICYCLIQUES
  申请人：ASTRAZENECA AB

  公开号：WO2004005295A1

  公开（公告）日：2004-01-15

  The invention provides compounds of formula (I) wherein m, R1, n, R2, q, X, Y, Z, R3, R4, R5, R6, R7, R8, t and R9 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了公式（I）的化合物，其中m、R1、n、R2、q、X、Y、Z、R3、R4、R5、R6、R7、R8、t和R9如说明书所述，以及它们的制备过程、含有它们的药物组合物及其在治疗中的用途。
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSES
  申请人：ASTRAZENECA AB

  公开号：WO2004065393A1

  公开（公告）日：2004-08-05

  The invention relates to thienopyridazinones of formula (I): wherein: R1 is C1-6 alkyl, C2-6 alkenyl or C3-6 cycloalkyl which is optionally substituted by C1-6 alkyl, each of the above being optionally substituted by one or more halogen atoms; R2 is C1-6 alkyl; R3 is a group CO-G or SO2-G where G is a 5- or 6-membered ring containing a nitrogen atom and a second heteroatom selected from oxygen and sulphur adjacent to the nitrogen, and optionally substituted by up to 3 groups selected from hydroxyl and C1-4 alkyl; Q is CR5R6 where R5 and R6 are as defined in the specification; and R4 is a 5- to 10-membered mono- or bi-cyclic aromatic ring system, containing 0 to 4 heteroatoms independently selected from nitrogen, oxygen and sulphur, the ring system being optionally substituted as described in the specification, and pharmaceutically acceptable salts and solvates thereof. Processes for their preparation, pharmaceutical compositions containing them and their use in therapy, in particular in the modulation of autoimmune disease are also described.

  该发明涉及式(I)的噻吩吡啶酮化合物：其中：R1为C1-6烷基，C2-6烯基或C3-6环烷基，可选地被C1-6烷基取代，上述每种基团可选地被一个或多个卤素原子取代；R2为C1-6烷基；R3为CO-G或SO2-G基团，其中G为含氮原子的5-或6-成员环，并且紧邻氮原子的第二杂原子为氧或硫，并且可选地被高达3个羟基和C1-4烷基基团中的一个或多个取代；Q为CR5R6，其中R5和R6如规范中定义；R4为含有0-4个独立选择的氮、氧和硫杂原子的5-至10-成员单环或双环芳香环系统，该环系统可按规范中描述的方式取代，并且其药学上可接受的盐和溶剂化合物。还描述了它们的制备方法、含有它们的药物组合物以及它们在治疗中的应用，特别是在调节自身免疫疾病方面的应用。
• [EN] THIENOPYRIMIDINEDIONES AND THEIR USE IN THE MODULATION OF AUTOIMMUNE DISEASE<br/>[FR] THIENOPYRIMIDINEDIONES ET LEUR UTILISATION DANS LA MODULATION DE MALADIES AUTO-IMMUNES
  申请人：ASTRAZENECA AB

  公开号：WO2004065394A1

  公开（公告）日：2004-08-05

  The invention relates to thienopyrimidinediones of formula (1) wherein R1 and R2 each independently represent a C1-6akyl, C3-6alkyl, C3-6alkenyl, C3-5cycloalkylC1-3alkyl or C3-6cycloalkyl; each of which may be optionally substituted by 1 to 3 halogen atoms R3 is a group CO-G or SO2-G where G is a 5- or 6-membered ring containing a nitrogen atom and a second heteroatom selected from oxygen and sulphur adjacent to the nitrogen; the ring being substituted by at least one group as defined in the specification, Q is CR4R5 where R4 is hydrogen, fluorine or C1-6 alkyl and R5 is hydrogen, fluorine or hydroxy; and Ar is a 5-10-membered aromatic ring system wherein up to 4 ring atoms may be heteroatoms independently selected from nitrogen, oxygen and sulphur, the ring system being optionally substituted by one or more groups defined in the specification; as well as pharmaceutically acceptable salts and solvates thereof. Processes for their preparation of the compounds, pharmaceutical compositions containing them and their use in therapy, in particular in immunosuppression therapy are also described.

  该发明涉及式（1）的噻吩嘧啶二酮，其中R1和R2分别独立表示C1-6烷基，C3-6烷基，C3-6烯基，C3-5环烷基C1-3烷基或C3-6环烷基；每个基可能被1至3个卤原子取代，R3是一个基CO-G或SO2-G，其中G是一个含有氮原子和氮旁边选择的氧和硫的5-或6-成员环；该环被至少一个如规范中定义的基所取代，Q是CR4R5，其中R4是氢，氟或C1-6烷基，R5是氢，氟或羟基；Ar是一个5-10成员芳香环系统，其中最多4个环原子可以是独立选择的氮、氧和硫的杂原子，该环系统可以被一个或多个如规范中定义的基取代；以及其药学上可接受的盐和溶剂。还描述了制备这些化合物的方法，含有它们的药物组合物以及它们在疗法中的使用，特别是在免疫抑制疗法中的使用。
• Novel tricyclic spiropiperidines or spiropyrrolidines
  申请人：Hossain Nafizal

  公开号：US20050245741A1

  公开（公告）日：2005-11-03

  The invention provides compounds of formula (I) wherein m, R 1 , n, R 2 , q, X, Y, Z, R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , t and R 9 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了公式（I）的化合物，其中m、R1、n、R2、q、X、Y、Z、R3、R4、R5、R6、R7、R8、t和R9如规范中所定义，以及它们的制备方法、包含它们的制药组合物及其在治疗中的应用。
• Novel compounds
  申请人：Cooper Edward Martin

  公开号：US20060052380A1

  公开（公告）日：2006-03-09

  The invention relates to thienopyridazinones of formula (I): wherein: R 1 is C 1-6 alkyl, C 2-6 alkenyl or C 3-6 cycloalkyl which is optionally substituted by C 1-6 alkyl, each of the above being optionally substituted by one or more halogen atoms; R 2 is C 1-6 alkyl; R 3 is a group CO-G or SO 2 -G where G is a 5- or 6-membered ring containing a nitrogen atom and a second heteroatom selected from oxygen and sulphur adjacent to the nitrogen, and optionally substituted by up to 3 groups selected from hydroxyl and C 1-4 alkyl; Q is CR 5 R 6 where R 5 and R 6 are as defined in the specification; and R 4 is a 5- to 10-membered mono- or bi-cyclic aromatic ring system, containing 0 to 4 heteroatoms independently selected from nitrogen, oxygen and sulphur, the ring system being optionally substituted as described in the specification, and pharmaceutically acceptable salts and solvates thereof. Processes for their preparation, pharmaceutical compositions containing them and their use in therapy, in particular in the modulation of autoimmune disease are also described.

  本发明涉及式(I)的噻吩并吡嗪酮：其中：R1为C1-6烷基，C2-6烯基或C3-6环烷基，其可选地被C1-6烷基取代，上述每种取代基可选地被一个或多个卤素原子取代；R2为C1-6烷基；R3为CO-G或SO2-G基团，其中G为一个5-或6-成员环，其中包含一个氮原子和一个邻近氮原子的第二杂原子，所述环可选地被最多3个羟基和C1-4烷基中的一个或多个基团取代；Q为CR5R6，其中R5和R6如规范所定义；R4为一个5-到10-成员的单环或双环芳香环系统，其中包含0到4个独立选择的杂原子，包括氮、氧和硫，所述环系统可按规范中描述的方式取代，以及其药学上可接受的盐和溶剂化合物。还描述了其制备方法、含有它们的制药组合物以及它们在治疗中的应用，特别是在自身免疫性疾病的调节方面的应用。