1-tert-butyl-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 845396
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccnc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1cnccn1
• InChI: InChI=1S/C15H22N4O2/c1-15(2,3)19-10-11(8-13(19)20)14(21)18-5-4-12-9-16-6-7-17-12/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,21)
• InChIKey: DVKLIIPXUNFPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-5-oxo-N-[2-(2-pyrazinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.234355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8989797
• LogD (pH = 7.4): -0.8989753
• Log P: -0.89897525
• 摩尔折射率: 78.241 cm^3
• 极化性: 30.50166 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -1.84
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5