5-((Benzo(1,3)dioxol-5-ylmethyl)-carbamoyl)-4-methyl-2-(3-octyl-ureido)-thiophene-3-carboxylic acid tert-butyl ester | 554443-51-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 5-((Benzo(1,3)dioxol-5-ylmethyl)-carbamoyl)-4-methyl-2-(3-octyl-ureido)-thiophene-3-carboxylic acid tert-butyl ester
• 英文别名: Tert-butyl 5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate
• CAS: 554443-51-5
• 化学式: C₂₈H₃₉N₃O₆S
• 分子量: 545.7
• InChiKey: BOIWRMIRVHJFEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  38
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  143
• 氢给体数：
  3
• 氢受体数：
  7

文献信息

• Pancreatic lipase inhibitor compounds, their synthesis and use
  申请人：——

  公开号：US20030195199A1

  公开（公告）日：2003-10-16

  The subject invention features compounds having the structure: 1 wherein X is O, S, CH 2 or NR 5 ; Y is O or S; R 1 is H, substituted or unsubstituted C 1 -C 15 alkyl, C 1 -C 8 alkylaryl, —C(O)OR 4 , —C(O)NR 4 R 5 , —CR 6 R 6′ OR 4 , —CR 6 R 6′ OC(O)R 4 , —CR 6 R 6′ OC(O)NHR 7 , —C(O)NR 10 R 11 , —C(O)NR 8 R 9 NR 8 R 9 , —N(R 5 )C(O)NHR 5 , or CH 2 R 4 ; R 2 is a substituted or unsubstituted, straight chain C 1 —C 30 alkyl or branched C 3 -C 30 alkyl, aryl, alkylaryl, arylalkyl, heteroarylalkyl or cycloalkyl; R 3 is H or substituted or unsubstituted C 1 -C 6 alkyl or C 3 -C 10 cycloalkyl; R 4 is H or a substituted or unsubstituted, straight chain or branched, C 6 -C 30 alkyl, aryl, —CH 2 -aryl, aryl —C 1 -C 15 alkyl, heteroaryl-C 1 -C 15 alkyl or C 3 -C 10 cycloalkyl; R 5 is H or a substituted or unsubstituted, straight chain or branched, C 6 -C 30 alkyl, aryl C 1 -C 30 alkyl, heteroarylalkyl or cycloalkyl; R 6 and R 6′ are each independently H, substituted or unsubstituted C 1 -C 6 alkyl, dialkyl or C 3 -C 10 cycloalkyl or together form a 3-7 membered ring system; R 7 is H or substituted or unsubstituted C 1 -C 12 alkyl or C 3 -C 10 cycloalkyl; R 8 and R 9 are each independently H, substituted or unsubstituted C 1 -C 6 alkyl, C 1 -C 6 alkoxy, C 1 -C 6 alkylaryl, or NR 8 R 9 together form a substituted piperazine or piperidine ring or a dihydro-1H-isoquinoline ring system, or a specific enantiomer thereof, or a specific tautomer, or a pharmaceutically acceptable salt thereof and a method for treating diabetes or obesity by administering a therapeutically effective amount of the compounds of the invention.

  该发明涉及具有以下结构的化合物：1其中X为O、S、CH2或NR5；Y为O或S；R1为H、取代或未取代的C1-C15烷基、C1-C8烷基芳基、—C（O）OR4、—C（O）NR4R5、—CR6R6′OR4、—CR6R6′OC（O）R4、—CR6R6′OC（O）NHR7、—C（O）NR10R11、—C（O）NR8R9NR8R9、—N（R5）C（O）NHR5或 R4；R2为取代或未取代的、直链C1-C30烷基或支链C3-C30烷基、芳基、烷基芳基、芳基烷基、杂环芳基烷基或环烷基；R3为H或取代或未取代的C1-C6烷基或C3-C10环烷基；R4为H或取代或未取代的、直链或支链的C6-C30烷基、芳基、— -芳基、芳基—C1-C15烷基、杂环芳基-C1-C15烷基或C3-C10环烷基；R5为H或取代或未取代的、直链或支链的C6-C30烷基、芳基C1-C30烷基、杂环芳基烷基或环烷基；R6和R6'各自独立地为H、取代或未取代的C1-C6烷基、二烷基或C3-C10环烷基，或者共同形成一个3-7成员环系统；R7为H或取代或未取代的C1-C12烷基或C3-C10环烷基；R8和R9各自独立地为H、取代或未取代的C1-C6烷基、C1-C6烷氧基、C1-C6烷基芳基或NR8R9，共同形成取代的哌嗪或哌啶环或二氢-1H-异喹啉环系统，或其特定对映体，或其特定互变异构体，或其药学上可接受的盐，并通过给予该发明化合物的治疗有效剂量来治疗糖尿病或肥胖症的方法。
• PANCREATIC LIPASE INHIBITOR COMPOUNDS, THEIR SYNTHESIS AND USE
  申请人：OSI Pharmaceuticals, Inc.

  公开号：EP1467978A1

  公开（公告）日：2004-10-20
• EP1467978A4
  申请人：——

  公开号：EP1467978A4

  公开（公告）日：2005-11-02
• US7064122B2
  申请人：——

  公开号：US7064122B2

  公开（公告）日：2006-06-20
• [EN] PANCREATIC LIPASE INHIBITOR COMPOUNDS, THEIR SYNTHESIS AND USE<br/>[FR] COMPOSES INHIBITEURS DE LA LIPASE PANCREATIQUE, LEUR SYNTHESE ET LEUR UTILISATION
  申请人：OSI PHARM INC

  公开号：WO2003053944A1

  公开（公告）日：2003-07-03

  The subject invention features compounds having the structure:, wherein X is O, S, CH2 or NR5; Y is O or S; R1 is H, substituted or unsubstituted C1­C15 alkyl, C1-C8 alkylaryl, -C(O)OR4, -C(O)NR4R5, -CR6R6'OR4,-CR6R6'OC(O)R4, - CR6R6'OC(O)NHR7, -C(O)NR1oR11, -C(O)NR8R9 NR8R9, -N(R5)C(O)NHR5, or CH2R4; R2 is a substituted or unsubstituted, straight chain C1-C30 alkyl or branched C3 C30 alkyl, aryl, alkylaryl, arylalkyl, heteroarylalkyl or cycloalkyl; R3 is H or substituted or unsubstituted C1-C6 alkyl or C3-C10 cycloalkyl; R4 is H or a substituted or unsubstituted, straight chain or branched, C6-C30 alkyl, aryl, -CH2-aryl, aryl -C1-C15 alkyl, heteroaryl-C1-C15alkyl or C3-C10 cycloalkyl; R5 is H or a substituted or unsubstituted, straight chain or branched, C6-C30 alkyl, aryl C1-C30alkyl, heteroarylalkyl or cycloalkyl; R6 and R6' are each independently H, substituted or unsubstituted C1-C6 alkyl, dialkyl or C3-C10 cycloalkyl or together form a 3-7 membered ring system; R7 is H or substituted or unsubstituted C1-C12 alkyl or C3-C10 cycloalkyl; R8 and R9 are each independently H, substituted or unsubstituted C1-C6 alkyl, C1-C6 alkoxy, C1-C6 alkylaryl, or NR8R9 together form a substituted piperazine or piperidine ring or a dihydro-1H-isoquinoline ring system, or a specific enantiomer thereof, or a specific tautomer, or a pharmaceutically acceptable salt thereof and a method for treating diabetes or obesity by administering a therapeutically effective amount of the compounds of the invention.