3-{4-[4-((S)-2-Methyl-1-phenyl-propylcarbamoyl)-2-phenyl-quinolin-3-ylmethyl]-piperazine-1-sulfonyl}-propionic acid | 423767-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3-{4-[4-((S)-2-Methyl-1-phenyl-propylcarbamoyl)-2-phenyl-quinolin-3-ylmethyl]-piperazine-1-sulfonyl}-propionic acid
• 英文别名: 3-[4-[[4-[[(1S)-2-methyl-1-phenylpropyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]sulfonylpropanoic acid
• CAS: 423767-63-9
• 化学式: C₃₄H₃₈N₄O₅S
• 分子量: 614.766
• InChiKey: LXUAKZDKKVMITK-YTTGMZPUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  44
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-{4-[4-((S)-2-Methyl-1-phenyl-propylcarbamoyl)-2-phenyl-quinolin-3-ylmethyl]-piperazine-1-sulfonyl}-propionic acid methyl ester 、 sodium hydroxide 在 methanol-dichloromethane 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以was applied again affording now 60 mg of the title compound as light yellow crystals的产率得到3-{4-[4-((S)-2-Methyl-1-phenyl-propylcarbamoyl)-2-phenyl-quinolin-3-ylmethyl]-piperazine-1-sulfonyl}-propionic acid
  参考文献：
  名称：

  Quinoline-4-carboxamide derivatives as nk-3 and nk-2 receptor antagonists

  摘要：

  以下式（I）的某些化合物或其药学上可接受的盐或水合物：（I）其中：R1为H或C1-6烷基；R2为芳基或C3-7环烷基或杂环芳基；R3为H或C1-3烷基，可选地被一个或多个氟替代；R4为R8R9；R8为单键，C1-6烷基或芳基；R9为H，COO R10或N R11R12；R10为H或C1-6烷基；R11和R12分别选自H和C1-6烷基；R5为支链或线性C1-6烷基，C3-7环烷基，C4-7环烷基烷基，芳基或单环或融合的芳香杂环基；R6代表H或最多三个独立选择自以下列表中的取代基：C1-6烷基，C1-6烯基，芳基，C1-6烷氧基，羟基，卤素，硝基，氰基，羧基，羧酰基氨基，磺酰胺基，C1-6烷氧羰基，三氟甲基，酰氧基，氨基或单或二C1-6烷基氨基；R7为H或卤素；a为1-6；R2、R5、R8、R10、R11和R12中的任何一个可选地被卤素，羟基，氨基，氰基，硝基，羧基或羰基取代一次或多次；制备这种化合物的方法，包括这种化合物的制药组合物以及这种化合物和组合物在医学上的用途。

  公开号：

  US20040077658A1

文献信息

• Quinoline-4-Carboxamide Derivatives as NK-3 and NK-2 Receptor Antagonists
  申请人：Farina Carlo

  公开号：US20060235026A1

  公开（公告）日：2006-10-19

  Certain compounds of formula (I) below or a pharmaceutically acceptable salt or hydrate thereof: wherein: R 1 is H or C 1-6 alkyl; R 2 is aryl or C 3-7 cycloalkyl or heteroaryl; R 3 is H or C 1-3 alkyl, optionally substituted by one or more fluorines; R 4 is R 8 R 9 ; R 8 is a single bond, C 1-6 alkyl, or aryl; R 9 is H, COO R 10 , or NR 11 R 12 ; R 10 is H or C 1-6 alkyl; R 11 and R 12 are independently selected from H and C 1-6 alkyl; R 5 is branched or linear C 1-6 alkyl, C 3-7 cycloalkyl, C 4-7 cycloalkylalkyl, aryl, or a single or fused ring aromatic heterocyclic group; R 6 represents H or up to three substituents independently selected from the list consisting of: C 1-6 alkyl, C 1-6 alkenyl, aryl, C 1-6 alkoxy, hydroxy, halogen, nitro, cyano, carboxy, carboxamido, sulphonamido, C 1-6 alkoxycarbonyl, trifluoromethyl, acyloxy, amino or mono- or di-C 1-6 alkylamino; R 7 is H or halo; a is 1-6; and any of R 2 , R 5 , R 8 , R 10 , R 11 and R 12 may optionally be substituted one or more times by halo, hydroxy, amino, cyano, nitro, carboxy or oxo; a process for preparing such compounds, a pharmaceutical composition comprising such compounds and the use of such compounds and composition in medicine.

  以下的化学式（I）的某些化合物，或其药学上可接受的盐或水合物： 其中： R1为H或C1-6烷基； R2为芳基或C3-7环烷基或杂环芳基； R3为H或C1-3烷基，可选择性地被一个或多个氟取代； R4为R8R9； R8为单键，C1-6烷基或芳基； R9为H，COO R10或NR11R12； R10为H或C1-6烷基； R11和R12独立选择自H和C1-6烷基； R5为支链或线性C1-6烷基，C3-7环烷基，C4-7环烷基烷基，芳基或单个或融合的环芳杂环基； R6表示H或最多三个独立的取代基，选自以下列表：C1-6烷基，C1-6烯基，芳基，C1-6烷氧基，羟基，卤素，硝基，氰基，羧基，羧酰胺基，磺酰胺基，C1-6烷氧羰基，三氟甲基，酰氧基，氨基或单个或二元C1-6烷基氨基； R7为H或卤素； a为1-6； R2、R5、R8、R10、R11和R12中的任何一个均可选择性地被卤素，羟基，氨基，氰基，硝基，羧基或氧代基取代一次或多次； 一种制备这样的化合物的方法，一种包括这样的化合物的制药组合物以及这样的化合物和组合物在医学上的用途。
• QUINOLINE-4-CARBOXAMIDE DERIVATIVES AS NK-3 AND NK-2 RECEPTOR ANTAGONISTS
  申请人：GlaxoSmithKline S.p.A.

  公开号：EP1334088A1

  公开（公告）日：2003-08-13
• [EN] QUINOLINE-4-CARBOXAMIDE DERIVATIVES AS NK-3 AND NK-2 RECEPTOR ANTAGONISTS<br/>[FR] DERIVES DE QUINOLINE-4-CARBOXAMIDE UTILISES COMME ANTAGONISTES DE RECEPTEURS DE NK-3 ET NK-2
  申请人：GLAXOSMITHKLINE SPA

  公开号：WO2002038548A1

  公开（公告）日：2002-05-16

  Certain compounds of formula (I) below or a pharmaceutically acceptable salt or hydrate thereof: (I) wherein: R1 is H or C1-6 alkyl; R2 is aryl or C3-7 cycloalkyl or heteroaryl; R3 is H or C1-3 alkyl, optionally substituted by one or more fluorines; R4 is R8R9; R8 is a single bond, C1-6 alkyl, or aryl; R9 is H, COO R10, or N R11R12; R10 is H or C1-6 alkyl; R11 and R12 are independently selected from H and C1-6 alkyl; R5 is branched or linear C1-6 alkyl, C3-7 cycloalkyl, C4-7 cycloalkylalkyl, aryl, or a single or fused ring aromatic heterocyclic group; R6 represents H or up to three substituents independently selected from the list consisting of: C¿1-6? alkyl, C1-6 alkenyl, aryl, C1-6 alkoxy, hydroxy, halogen, nitro, cyano, carboxy, carboxamido, sulphonamido, C1-6 alkoxycarbonyl, trifluoromethyl, acyloxy, amino or mono- or di-C1-6 alkylamino; R7 is H or halo; a is 1-6; and any of R2, R5, R8, R10, R11 and R12 may optionally be substituted one or more times by halo, hydroxy, amino, cyano, nitro, carboxy or oxo; a process for preparing such compounds, a pharmaceutical composition comprising such compounds and the use of such compounds and composition in medicine.