8-nitro-2-(4-(p-tolyl)piperidin-1-yl)-6-(trifluoro-methyl)-4H-benzo[e][1,3]-thiazin-4-one | 1427469-46-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 8-nitro-2-(4-(p-tolyl)piperidin-1-yl)-6-(trifluoro-methyl)-4H-benzo[e][1,3]-thiazin-4-one
• 英文别名: BB4659_55；MCC_000377.001；2-[4-(4-Methylphenyl)piperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
• CAS: 1427469-46-2
• 化学式: C₂₁H₁₈F₃N₃O₃S
• 分子量: 449.453
• InChiKey: UQOVVYFJFGKWNY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  31
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  7

文献信息

• [EN] BENZOTHIAZINONE DERIVATIVES AS ANTI -TUBERCULOSIS AGENTS<br/>[FR] DÉRIVÉS DE BENZOTHIAZINONE EN TANT QU'AGENTS ANTITUBERCULEUX
  申请人：UNIV QUEENSLAND

  公开号：WO2013038259A1

  公开（公告）日：2013-03-21

  Novel benzothiazinone derivatives of formula (I) or pharmaceutically acceptable salts or solvates thereof have been found to be effective against Mycobacterium tuberculosis strains and may thus be useful in the treatment of tuberculosis: wherein EWG (electron withdrawing group) = NO2, CN, CF3, F, Cl, Br, OCF3, OH, OR, OCHF2, COOR, wherein R is hydrogen or a straight or branched C1-C4 alkyl group, X = a bond or a straight or branched C1-C4 alkylene group which may be substituted with a group selected from F, Cl, Br, I or C1-C4 alkoxy; Y = hydrogen, a straight or branched C1-C4 alkyl group, OH or OR, wherein R is hydrogen or a straight or branched C1-C4 alkyl group; n = 0, 1 or 2; R1, R2 = hydrogen or substituent (s) which may be the same or different from each other and are selected from the group consisting of D, F, Cl, Br, CF3, a straight or branched C1-C4 alkyl group, a phenyl group, OR, SR, NR3R4, wherein R, R3, R4 may be the same or different from each other and are hydrogen or a straight or branched C1-C4 alkyl group or a phenyl group.

  化合物(I)的新型苯硫唑酮衍生物或其药学上可接受的盐或溶剂已被发现对结核分枝杆菌菌株具有有效性，因此可能在结核病的治疗中有用：其中EWG（电子提取基团）=NO2、CN、CF3、F、Cl、Br、O 、OH、OR、OCHF2、COOR，其中R为氢或直链或支链的C1-C4烷基基团，X=键或直链或支链的C1-C4烷基烃基团，可被来自F、Cl、Br、I或C1-C4烷氧基的基团取代；Y=氢、直链或支链的C1-C4烷基基团、OH或OR，其中R为氢或直链或支链的C1-C4烷基基团；n=0、1或2；R1、R2=氢或取代基（s），可以相同也可以不同，选自D、F、Cl、Br、 、直链或支链的C1-C4烷基基团、苯基、OR、SR、NR3R4，其中R、R3、R4可以相同也可以不同，为氢或直链或支链的C1-C4烷基基团或苯基。
• Benzothiazinone derivatives as anti-tuberculosis agents
  申请人：The University Of Queensland

  公开号：EP2570413A1

  公开（公告）日：2013-03-20

  Novel benzothiazinone derivatives of formula (I) or pharmaceutically acceptable salts or solvates thereof have been found to be effective against Mycobacterium tuberculosis strains and may thus be useful in the treatment of tuberculosis: wherein EWG (electron withdrawing group) = NO2 CN, CF3, F, Cl, Br, OCF3, OH, OR, OCHF2, COOR, wherein R is hydrogen or a straight or branched C1-C4 alkyl group, X = a bond or a straight or branched C1-C4 alkylene group which may be substituted with a group selected from F, Cl, Br, I or C1-C4 alkoxy; Y = hydrogen, a straight or branched C1-C4 alkyl group, OH or OR, wherein R is hydrogen or a straight or branched C1-C4 alkyl group; n = 0, 1 or 2; R1, R2 = hydrogen or substituent(s) which may be the same or different from each other and are selected from the group consisting of D, F, Cl, Br, CF3, a straight or branched C1-C4 alkyl group, a phenyl group, OR, SR, NR3R4, wherein R, R3, R4 may be the same or different from each other and are hydrogen or a straight or branched C1-C4 alkyl group or a phenyl group.

  已发现式（I）的新型苯并噻嗪酮衍生物或其药学上可接受的盐或溶液对结核分枝杆菌菌株有效，因此可用于治疗结核病： 其中 EWG（取电子基团）＝NO2 CN、CF3、F、Cl、Br、O 、OH、OR、OCHF2、COOR，其中 R 是氢或直链或支链 C1-C4 烷基、 X = 键或可被选自 F、Cl、Br、I 或 C1-C4 烷氧基的基团取代的直链或支链 C1-C4 亚烷基； Y = 氢、直链或支链 C1-C4 烷基、OH 或 OR，其中 R 是氢或直链或支链 C1-C4 烷基； n = 0、1 或 2； R1、R2 = 氢或取代基，这些取代基可以相同或不同，选自由 D、F、Cl、Br、 、直链或支链 C1-C4 烷基、苯基、OR、SR、NR3R4 组成的组，其中 R、R3、R4 可以相同或不同，并且是氢或直链或支链 C1-C4 烷基或苯基。