1-[4-methyl(2H4)benzenesulfonyl]-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea

• ChemBase编号: 169640
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1cc(ccc1S(=O)(=O)NC(=O)NN1CC2C(C1)CCC2)C
• Canonical SMILES: O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CC2C(C1)CCC2
• InChI: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
• InChIKey: BOVGTQGAOIONJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl(^2H₄)benzenesulfonyl]-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea
• IUPAC传统名: 3-{hexahydro-1H-cyclopenta[c]pyrrol-2-yl}-1-[4-methyl(^2H₄)benzenesulfonyl]urea
• 别名: N-[[(Hexahydrocylopenta[c]pyrrol-2(1H)-yl]amino]carbonyl]-4-methyl-(benzene-d4)sulfonamide; Diamicron-d4; Glimicron-d4; Nordialex-d4; S-1702-d4; Gliclazide-d4

登记号

• PubChem SID: 162263772
• PubChem CID: 46780434

理论计算性质

• Acid pKa: 4.070456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89702356
• LogD (pH = 7.4): 0.7922661
• Log P: 1.733641
• 摩尔折射率: 83.8761 cm^3
• 极化性: 33.33119 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Anhydrous Ethanol
• 外观: White Cyrstalline Solid
• 熔点: 180-182°C

详细说明

Toronto Research Chemicals - G409877

A sulfonylurea hypoglycemic agent. Used as an antidiabetic.

参考文献

• Duhault, J., et al.: Arzneimittel-Forsch., 22, 1686 (1972)
• Holmes, B., et al.: Drugs, 27, 301 (1972)