1-(4-hydroxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 594676
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1ncc(nc1)C)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H18N4O3/c1-11-7-19-13(8-18-11)9-20-17(24)12-6-16(23)21(10-12)14-2-4-15(22)5-3-14/h2-5,7-8,12,22H,6,9-10H2,1H3,(H,20,24)
• InChIKey: RLOPJFBVVNPEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-hydroxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-hydroxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.410024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7042526
• LogD (pH = 7.4): -0.7083828
• Log P: -0.70418435
• 摩尔折射率: 86.086 cm^3
• 极化性: 33.25729 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.26
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4