1-cyclopentyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 734867
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(c(nc1)SC)C)C1CCCC1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C16H24N4O2S/c1-19-13(9-18-16(19)23-2)8-17-15(22)11-7-14(21)20(10-11)12-5-3-4-6-12/h9,11-12H,3-8,10H2,1-2H3,(H,17,22)
• InChIKey: SWAJQOAKCMAVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.229325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7615356
• LogD (pH = 7.4): 0.8549402
• Log P: 0.8563015
• 摩尔折射率: 90.9464 cm^3
• 极化性: 35.0545 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5