N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 746781
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(=O)cc(C(=O)NC2CC3(OCC2)CCOCC3)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H24N2O4/c1-2-19-7-3-13(11-15(19)20)16(21)18-14-4-8-23-17(12-14)5-9-22-10-6-17/h3,7,11,14H,2,4-6,8-10,12H2,1H3,(H,18,21)
• InChIKey: RDOSLFDZSSMJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.402469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70472676
• LogD (pH = 7.4): -0.70472586
• Log P: -0.70472586
• 摩尔折射率: 87.2493 cm^3
• 极化性: 33.211258 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.39
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3