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

• ChemBase编号: 575920
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(=O)N(CC(C1)NC(=O)c1nccnc1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H20N4O2/c23-17-11-15(21-18(24)16-12-19-8-9-20-16)13-22(17)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,21,24)
• InChIKey: VSQNOPYWDWBPRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69941807
• LogD (pH = 7.4): 0.69941807
• Log P: 0.6994183
• 摩尔折射率: 89.4167 cm^3
• 极化性: 34.349907 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: 2.58
• LOG S: -3.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6