N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 777205
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: C1(=O)N(CCC1C(=O)NCc1ncc(nc1)C)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H18N4O2/c1-12-9-19-13(10-18-12)11-20-16(22)15-7-8-21(17(15)23)14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11H2,1H3,(H,20,22)
• InChIKey: SCOXPXZHLNWXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.915145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.044607285
• LogD (pH = 7.4): -0.044593588
• Log P: -0.04459213
• 摩尔折射率: 84.3109 cm^3
• 极化性: 32.628067 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.6
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4