2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 480245
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: n1(c(=O)cccc1)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C14H19N3O3/c18-12(11-17-8-2-1-5-14(17)20)15-7-4-10-16-9-3-6-13(16)19/h1-2,5,8H,3-4,6-7,9-11H2,(H,15,18)
• InChIKey: BSTOFODNLPBXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2-oxopyridin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(2-oxopyridin-1(2H)-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.406667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3322438
• LogD (pH = 7.4): -1.3322437
• Log P: -1.3322437
• 摩尔折射率: 75.7965 cm^3
• 极化性: 28.245935 Å^3
• 极化表面积: 69.72 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: -1.38
• LOG S: -1.35
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6