3-ethyl-4-methyl-2-oxo-N-(2-{3-[({[(1r,4r)-4-methylcyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 169644
• 分子式: C24H34N4O5S
• 平均质量: 490.61556
• 单一同位素质量: 490.22499121
• SMILES: c1c(cc(cc1)S(=O)(=O)NC(=O)N[C@H]1CC[C@@H](CC1)C)CCNC(=O)N1C(=O)C(=C(C1)C)CC
• Canonical SMILES: CCC1=C(C)CN(C1=O)C(=O)NCCc1cccc(c1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@H](CC1)C
• InChI: InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-13-12-18-6-5-7-20(14-18)34(32,33)27-23(30)26-19-10-8-16(2)9-11-19/h5-7,14,16,19H,4,8-13,15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
• InChIKey: XBXROPCBZLGQMA-RUCARUNLSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-2-oxo-N-(2-{3-[({[(1r,4r)-4-methylcyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 3-ethyl-4-methyl-2-oxo-N-{2-[3-({[(1r,4r)-4-methylcyclohexyl]carbamoyl}aminosulfonyl)phenyl]ethyl}-5H-pyrrole-1-carboxamide
• 别名: 3-Ethyl-2,5-dihydro-4-methyl-N-[2-[3-[[[[(trans-4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo-1H-pyrrole-1-carboxamide; Glimepride 3-Isomer; meta-Glimepiride Impurity

登记号

• CAS号: 791104-62-6
• PubChem SID: 162263776
• PubChem CID: 71317078

理论计算性质

• Acid pKa: 4.3192987
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3480706
• LogD (pH = 7.4): 2.1803803
• Log P: 3.1205344
• 摩尔折射率: 129.8042 cm^3
• 极化性: 50.72595 Å^3
• 极化表面积: 124.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - G410160

3-Isomeric impurity of the antidiabetic Glimepride (G410150). Glimepiride EP Impurity D.

参考文献

• Khan, M.A. et al.: J. Pharmac. Biomed. Anal., 39, 928 (2005)