(S)-4-(3-chloro-1H-indole-6-sulfonyl)-1-(1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-piperidin-4-ylmethyl)-6-oxopiperazine-2-carboxylic acid (2-methoxyethyl)amide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-4-(3-chloro-1H-indole-6-sulfonyl)-1-(1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-piperidin-4-ylmethyl)-6-oxopiperazine-2-carboxylic acid (2-methoxyethyl)amide
• 英文别名: (S)-4-(3-chloro-1H-indole-6-sulfonyl)-1-(1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-piperidin-4-ylmethyl)-6-oxopiperazine-2-carboxylic (2-methoxyethyl)amide；(S)-4-(3-Chloro-1H-indole-6-sulfonyl)-1-[1-(1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl)-piperidin-4-ylmethyl]-6-oxo-piperazine-2-carboxylic acid (2-methoxy-ethyl)-amide；(2S)-4-[(3-chloro-1H-indol-6-yl)sulfonyl]-N-(2-methoxyethyl)-1-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidin-4-yl]methyl]-6-oxopiperazine-2-carboxamide
• 化学式: C₂₇H₃₄ClN₇O₆S
• 分子量: 620.129
• InChiKey: VAGABZJYWZGIQK-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  156
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-(3-chloro-1H-indole-6-sulfonyl)-1-(1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-piperidin-4-ylmethyl)-6-oxopiperazine-2-carboxylic acid methyl ester 在 lithium hydroxide 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.08h， 生成 (R)-4-(3-chloro-1H-indole-6-sulfonyl)-1-(1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-piperidin-4-ylmethyl)-6-oxopiperazine-2-carboxylic acid (2-methoxyethyl)amide 、 (S)-4-(3-chloro-1H-indole-6-sulfonyl)-1-(1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-piperidin-4-ylmethyl)-6-oxopiperazine-2-carboxylic acid (2-methoxyethyl)amide
  参考文献：
  名称：

  WO2007/8142

  摘要：

  公开号：

文献信息

• Heterocyclic Sulfonamide Derivatives as Inhibitors of Factor Xa
  申请人：Alstermark Christer

  公开号：US20080214495A1

  公开（公告）日：2008-09-04

  The invention relates to compounds of formula (I), wherein R 1 and R 3 are independently selected from carbon and nitrogen; R 2 is oxo or thioxo; n is 0, 1 or 2; each R 10 is independently selected from hydrogen and C 1-3 alkyl; R 4 and R 5 are each selected from carbon and nitrogen, wherein at least one of R 4 and R 5 is nitrogen; R 6 is hydrogen or oxo; R 7 is an aliphatic, partially saturated or aromatic carbocyclic ring, said carbocyclic ring having 0, 1 or 2 hetero nitrogen; m is 0, 1 or 2; each R 11 is independently selected from hydrogen, hydroxy, oxo, C 1-5 alkyl, carboxy, hydroxyC 1-5 alkyl, carboxyC 1-5 alkyl, C 1-5 alkoxy-oxoC 1-5 alkyl, carbamoyl, C 1-5 alkylcarbamoyl, di (C 1-5 alkyl)carbamoyl, carbamoylC 1-4 alkyl,C 1-5 alkylcarbamoylC 1-4 alkyl, di(C 1-5 alkyl)carbamoylC 1-4 alkyl, hydroxyC 1-5 alkylcarbamoyl, C 1-5 alkoxyC 1-5 alkylcarbamoyl, hydroxyC 1-5 alkylcarbamoylC 1-4 alkyl, C 1-5 alkoxyC 1-5 alkylcarbamoylC 1-4 alkyl, CONR 80 (CH 2 ) x S(O) p R90, CONH(CH 2 ) q NR 100 R 100 , —C 1-5 alkyl-Y 1 , —COOCHR 170 R 180 and —CON R 170 R 180 ; R 8 is a bond, C 1-4 alkylene or C 2-6 alkenylene; R 9 is an aromatic ring system having 0, 1 or 2 hetero atoms; wherein R 9 is substituted by 0 or 1 halogen; or a pharmaceutically acceptable salt thereof, said compounds possess antithrombotic and anticoagulant properties and are accordingly useful in methods of treatment of humans or animals. The invention also relates to processes for the preparation of the compounds, to their use, to pharmaceutical compositions comprising them, to their use in the manufacture of medicaments for use in the production of an antithrombotic or anticoagulant effect, and to combinations comprising them.

  本发明涉及式(I)的化合物，其中R1和R3独立选择自碳和氮；R2为氧或硫氧；n为0、1或2；每个R10独立选择自氢和C1-3烷基；R4和R5各自选择自碳和氮，其中至少一个是氮；R6为氢或氧；R7为脂肪族、部分饱和或芳香碳环，所述碳环具有0、1或2个杂原子氮；m为0、1或2；每个R11独立选择自氢、羟基、氧、C1-5烷基、羧基、羟基C1-5烷基、羧基C1-5烷基、C1-5烷氧基-氧代C1-5烷基、氨基、C1-5烷基氨基、二(C1-5烷基)氨基、氨基C1-4烷基、C1-5烷基氨基C1-4烷基、二(C1-5烷基)氨基C1-4烷基、羟基C1-5烷基氨基、C1-5烷氧基C1-5烷基氨基、羟基C1-5烷基氨基C1-4烷基、C1-5烷氧基C1-5烷基氨基C1-4烷基、CONR80(CH2)xS(O)pR90、CONH(CH2)qNR100R100、-C1-5烷基-Y1、-COOCHR170R180和-CON R170R180；R8为键、C1-4烷基或C2-6烯基；R9为具有0、1或2个杂原子的芳香环系；其中R9由0或1个卤素取代；或其药学上可接受的盐，所述化合物具有抗血栓和抗凝作用，因此在人类或动物的治疗方法中有用。本发明还涉及制备该化合物的方法、它们的用途、包含它们的制药组合物、用于制造用于产生抗血栓或抗凝效应的药物的制剂的用途以及包含它们的组合物。
• WO2007/8146
  申请人：——

  公开号：——

  公开（公告）日：——
• WO2007/8142
  申请人：——

  公开号：——

  公开（公告）日：——
• WO2007/8143
  申请人：——

  公开号：——

  公开（公告）日：——