N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 822655
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C1(C(=O)NCCc2ncccc2C)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C16H21N3O2/c1-3-9-19-11-13(10-15(19)20)16(21)18-8-6-14-12(2)5-4-7-17-14/h3-5,7,13H,1,6,8-11H2,2H3,(H,18,21)
• InChIKey: WYHLZECMJSMSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.544749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3782318
• LogD (pH = 7.4): 0.5074602
• Log P: 0.5094087
• 摩尔折射率: 80.7962 cm^3
• 极化性: 31.058743 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.2
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6