7-((2-Amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-2-heptenoic acid | 78852-98-9

• 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: 7-((2-Amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-2-heptenoic acid
• 英文别名: (E)-7-(2-amino-2-carboxyethyl)sulfanyl-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
• CAS: 78852-98-9
• 化学式: C₁₆H₂₆N₂O₅S
• 分子量: 358.5
• InChiKey: DHSUYTOATWAVLW-WUXMJOGZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  24
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  155
• 氢给体数：
  4
• 氢受体数：
  7

文献信息

• Combination of 2-substituted penems with dipeptidase inhibitors
  申请人：Merck & Co., Inc.

  公开号：EP0072014A1

  公开（公告）日：1983-02-16

  A novel antibacterial drup combination is provided, one component being a 2-substituted penem having the structure wherein R is -R' or -SR' wherein R' is substituted or unsubstituted: alkyl having 1-6 carbon atoms, aryl such as phenyl or phenyl alkyl having 7-12 carbon atoms, heterocyclyl or heterocyclylalkyl wherein alkyl has 1-3 carbon atoms and the heterocyclic moiety has 1-4 hetero atoms selected from 0, N, or S: and the easily removable or pharmaceutically acceptable salt or ester derivatives thereof; and the other component is a dipeptidase (E.C.3.4.13.11) inhibitor. The dual-component combination is formulated so that 1 to 3 parts by weight of the penem are employed for 30 to 1 parts by weight of the inhibitor compound.

  本发明提供了一种新型抗菌药组合，其中一种成分是具有以下结构的 2-取代戊烯 其中 R 是-R'或-SR'，其中 R' 是取代或未取代的：具有 1-6 个碳原子的烷基、芳基如苯基或具有 7-12 个碳原子的苯基烷基、杂环或杂环烷基，其中烷基具有 1-3 个碳原子，杂环分子具有 1-4 个选自 0、N 或 S 的杂原子：及其易去除的或药学上可接受的盐或酯衍生物；另一种成分是二肽酶（E.C.3.4.13.11）抑制剂。双组分组合配制成 1 至 3 份重量的青霉烯对 30 至 1 份重量的抑制剂化合物。
• 1-Hetero-6-/1-Hydroxyethyl/-2-SR8-1-carbadethiapen-2-EM-3-carboxylic acids
  申请人：Merck & Co., Inc.

  公开号：EP0160876A1

  公开（公告）日：1985-11-13

  Disclosed are 1-hetero-6-[1-hydroxyethyl)-2-SR8-1-carbadethiapen-2-em-3-COOR4 compounds having the structure: wherein R4 is, e.g., hydrogen, R8 is, e.g., alkyl and R9 is, e.g., halogen; the pharmaceutically acceptable salt and ester derivatives thereof and use as antibiotics. Also disclosed are processes for the preparation of such compounds and pharmaceutical compositions comprising such compounds.

  公开了具有以下结构的1-hetero-6-[1-羟乙基]-2-SR8-1-carbadethiapen-2-em-3-COOR4化合物：其中R4为氢等，R8为烷基等，R9为卤素等；其药学上可接受的盐和酯衍生物以及作为抗生素的用途。 还公开了制备此类化合物的工艺和包含此类化合物的药物组合物。
• Carbapenems having an internally or externally alkylated mono- or bicyclic 2-quaternary heteroarylalkyl heteromethyl substituent
  申请人：Merck & Co., Inc.

  公开号：EP0184842A2

  公开（公告）日：1986-06-18

  Carbapenems having the formula: wherein: R1 is H; R4 and R5 are independently H, CH3-, CH3CH2-, (CH3)2CH-, HOCH2-, CH3CH(OH)-, (CH3)2C(OH)-, FCH2, F2CH-, F3C-, CH3CH(F)-, CH3CF2-, (CH3)2C(F)-; X is -S-, -SO-, -S02-, -O- or -NH; L is a bridging group comprising substituted or unsubstituted C1-C4 straight, C2-C6 branched or C3-C7 cycloalkyl groups wherein the substituents are selected from C1-C6 alkyl, O-C1-C6 alkyl, S-C1-C6 alkyl, CF3, N(C1-C6 alkyl)2; Y is a carboxy-containing substituent; Het is internally alkylated heteroarylium, or externally alkylated heteroarylium, their preparation and antibiotic use are disclosed.

  碳青霉烯类具有以下式子 其中 R1 是 H； R4和R5独立地为H、CH3-、 CH2-、( )2CH-、HOCH2-、 CH(OH)-、( )2C(OH)-、FCH2、F2CH-、F3C-、 CH(F)-、 CF2-、( )2C(F)-； X是-S-、-SO-、-S02-、-O-或-NH； L 是由取代或未取代的 C1-C4 直链、C2-C6 支链或 C3-C7 环烷基组成的桥基 其中取代基选自 C1-C6 烷基、O-C1-C6 烷基、S-C1-C6 烷基、CF3、N(C1-C6 烷基)2； Y 是含羧基的取代基； Het 是内部烷基化的杂芳基、 或外部烷基化杂芳基、 公开了它们的制备和抗生素用途。
• Carbapenems and 1-methylcarbapenems having a 2-heteroaryliumaliphatic substituent
  申请人：Merck & Co., Inc.

  公开号：EP0185315A1

  公开（公告）日：1986-06-25

  Carbapenems and 1-methylcarbapenems having the formula: wherein - R1 and R2 are independently H. CH3. CH3CH2-, (CH3)2CH-, HOCH2, CH3CH(OH)-, (CH3)2C(OH)-, FCH2-, F2CH, F3C-, CH3CH(F)-, CH3CF2-, or (CH3)2C(F)-; R3 is H-or CH3; L is a bridging group comprising substituted or unsubstituted C1-C6 straight. C2-C6 branched or C3-C7 cycloalkyl groups wherein the substituents are selected from C1-C6 alkyl, O-C1-C6 alkyl, S-C1-C6 alkyl, CF3, N(C1-C6 alkyl)2. is a quaternary, monocyclic or bicyclic substituted or unsubstituted, heteroaryl group containing (a) when monocyclic, up to 3 heteroatoms and up to 6 total ring atoms, or (b) when bicyclic, up to 5 heteroatoms and 9-10 ring atoms, which is optionally substituted with one or more groups; and Y is a carboxy-containing group; their preparation and antibiotic use are disclosed.

  碳青霉烯类和 1-甲基碳青霉烯类，其式如下 其中 - R1 和 R2 独立地为 H. CH3. CH2-、( )2CH-、HOCH2、 CH(OH)-、( )2C(OH)-、FCH2-、F2CH、F3C-、 CH(F)-、 CF2-或( )2C(F)-；R3是H-或 ；L是桥基，包括取代或未取代的C1-C6直链、C2-C6支链或C3-C7环烷基。C2-C6支链或 C3-C7 环烷基，其中取代基选自 C1-C6 烷基、O-C1-C6 烷基、S-C1-C6 烷基、CF3、N(C1-C6 烷基)2。Y 是季环、单环或双环取代或未取代的杂芳基，含有 (a) 单环时最多 3 个杂原子和最多 6 个总环原子，或 (b) 双环时最多 5 个杂原子和 9-10 个环原子，可任选被一个或多个基团取代；以及 Y 是含羧基的基团；公开了它们的制备和抗生素用途。
• Carbapenems having a 2-position substituent joined through an alkyleneheteroatom bridge
  申请人：Merck & Co., Inc.

  公开号：EP0186057A1

  公开（公告）日：1986-07-02

  Carbapenems having the formula: wherein R3 is H; R4 is a bridging group comprising substituted or unsubstituted C2-C4 straight, C2-C6 branched or C3-C7 cycloalkyl groups wherein the substituents are selected from C1-C6 alkyl, O-C1-C6 alkyl, S-C1-C6 alkyl, CF3, N(C1-C6 alkyl)2; R' and R2 are independently H, CH3-, CH3CH2-, (CH3)2CH-HOCH2-, CH3CH(OH)-, (CH3)2C(OH)-, FCH2-, F2CH-, F3C-, CH3CH(F)-, (CH3)2C(F)-, or CH3CF2-; R5 is unsubstituted or substituted aliphatic radical which can include heterocyclic and heteroarylium substituents; X is -S-, -SO-, -S02-, -O-, or -NH; and W is a carboxy-containing group; their preparation and antibiotic use are disclosed.

  碳青霉烯类具有以下式子 式中 R3 是 H R4是桥基，包括取代或未取代的C2-C4直链、C2-C6支链或C3-C7环烷基，其中取代基选自C1-C6烷基、O-C1-C6烷基、S-C1-C6烷基、CF3、N(C1-C6烷基)2； R' 和 R2 独立地为 H、CH3-、 CH2-、( )2CH-HOCH2-、 CH(OH)-、( )2C(OH)-、FCH2-、F2CH-、F3C-、 CH(F)-、( )2C(F)- 或 CF2-； R5 是未取代或取代的脂肪族基，其中可包括杂环和杂芳基取代基；X 是-S-、-SO-、-S02-、-O-或-NH；W 是含羧基的基团；公开了它们的制备方法和抗生素用途。