5-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 567539
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CC(NC(=O)c2ncc(nc2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H20N4O2/c1-13-10-20-16(11-19-13)18(24)21-15-9-17(23)22(12-15)8-7-14-5-3-2-4-6-14/h2-6,10-11,15H,7-9,12H2,1H3,(H,21,24)
• InChIKey: IOYNBDJLABYUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.958306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3862183
• LogD (pH = 7.4): 0.3862197
• Log P: 0.38621983
• 摩尔折射率: 89.4072 cm^3
• 极化性: 34.274704 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: 2.52
• LOG S: -3.52
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5