5-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 683620
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)CC(NC(=O)c2ncc(nc2)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H20N4O2/c1-14-10-23-19(11-22-14)21(27)24-17-9-20(26)25(13-17)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,10-11,17H,9,12-13H2,1H3,(H,24,27)
• InChIKey: URZZNKJKHDBORK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.958303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0870339
• LogD (pH = 7.4): 1.0870353
• Log P: 1.0870354
• 摩尔折射率: 101.1024 cm^3
• 极化性: 39.92136 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: 3.27
• LOG S: -4.16
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4