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

• ChemBase编号: 408117
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(c(nc1)SC)C)C(C)(C)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O2S/c1-15(2,3)19-9-10(6-12(19)20)13(21)16-7-11-8-17-14(22-5)18(11)4/h8,10H,6-7,9H2,1-5H3,(H,16,21)
• InChIKey: OGMYVXDJFBHBIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.274671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46079344
• LogD (pH = 7.4): 0.55419797
• Log P: 0.5555593
• 摩尔折射率: 88.3388 cm^3
• 极化性: 33.938828 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: 0.05
• LOG S: -2.92
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5