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

• ChemBase编号: 779082
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(=O)N(CC(C1)NC(=O)c1ncc(nc1)C)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H22N4O2/c1-14-11-21-17(12-20-14)19(25)22-16-10-18(24)23(13-16)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11-12,16H,5,8-10,13H2,1H3,(H,22,25)
• InChIKey: NKAKRWMFQDLFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[5-oxo-1-(3-phenylpropyl)-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): 0.83078694
• LogD (pH = 7.4): 0.8307884
• Log P: 0.8307885
• 摩尔折射率: 94.0082 cm^3
• 极化性: 36.113026 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.91
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6