7-(2-methoxyethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 516972
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H24N4O4/c1-19-14(22)5-4-13(18-19)15(23)21-9-7-17(12-21)6-3-8-20(16(17)24)10-11-25-2/h4-5H,3,6-12H2,1-2H3
• InChIKey: OJDRIGVCJOAYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(1-methyl-6-oxopyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5682847
• LogD (pH = 7.4): -0.56828433
• Log P: -0.56828433
• 摩尔折射率: 92.401 cm^3
• 极化性: 34.75009 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.76
• LOG S: -1.55
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4