2-methyl-6-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 722284
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C15H21N3O3/c1-17-13(19)5-4-12(16-17)14(20)18-9-2-6-15(8-10-18)7-3-11-21-15/h4-5H,2-3,6-11H2,1H3
• InChIKey: OEFFAGFEIHRMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3348969
• LogD (pH = 7.4): 0.33489707
• Log P: 0.33489707
• 摩尔折射率: 79.2953 cm^3
• 极化性: 29.812143 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.81
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1