2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 553179
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H23N3O3/c1-3-13-9-12(10-14(21)18-13)15(22)20-8-6-17(11-20)5-4-7-19(2)16(17)23/h9-10H,3-8,11H2,1-2H3,(H,18,21)
• InChIKey: MRFBRSQCBBVCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23117359
• LogD (pH = 7.4): -0.23128207
• Log P: -0.23117056
• 摩尔折射率: 88.6161 cm^3
• 极化性: 33.028263 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.58
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2