6-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 401426
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H23N3O4/c1-18-14(20)6-5-12(17-18)15(21)19-9-7-16(8-10-19)13(22-2)4-3-11-23-16/h5-6,13H,3-4,7-11H2,1-2H3
• InChIKey: HGHJWOHRCRTVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16967414
• LogD (pH = 7.4): -0.16967405
• Log P: -0.16967405
• 摩尔折射率: 85.3644 cm^3
• 极化性: 32.372932 Å^3
• 极化表面积: 71.44 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: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.02
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2