8-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 586219
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC2(N(C(=O)NC2=O)CC)CC1
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O4/c1-4-21-16(25)19-15(24)17(21)5-7-20(8-6-17)14(23)12-9-10(2)11(3)18-13(12)22/h9H,4-8H2,1-3H3,(H,18,22)(H,19,24,25)
• InChIKey: VRINBYJUCZKYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.345723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1150107
• LogD (pH = 7.4): -1.1154794
• Log P: -1.1150042
• 摩尔折射率: 92.0305 cm^3
• 极化性: 34.30081 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.75
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 2