N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 733500
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CC(NC(=O)c2ncc(nc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H24N4O2/c1-12-8-19-15(9-18-12)17(23)20-14-7-16(22)21(11-14)10-13-5-3-2-4-6-13/h8-9,13-14H,2-7,10-11H2,1H3,(H,20,23)
• InChIKey: PBUCPMQWWAAXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-5-methyl-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): 0.4873672
• LogD (pH = 7.4): 0.48736864
• Log P: 0.48736876
• 摩尔折射率: 85.7846 cm^3
• 极化性: 33.176308 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: 3.07
• LOG S: -3.35
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4