6-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 350963
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC(CN1CCCC1)O
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC(CN1CCCC1)O
• InChI: InChI=1S/C15H23N3O3/c1-2-12-7-11(8-14(20)17-12)15(21)16-9-13(19)10-18-5-3-4-6-18/h7-8,13,19H,2-6,9-10H2,1H3,(H,16,21)(H,17,20)
• InChIKey: VAPZWECCXBSRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.75

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.942134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.773805
• LogD (pH = 7.4): -2.146857
• Log P: -0.6126486
• 摩尔折射率: 82.6291 cm^3
• 极化性: 31.000254 Å^3
• 极化表面积: 81.67 Å^2