5-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 619583
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1c(=O)n(ncc1N1CCN(C2CC3(OCC2)CCOCC3)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H28N4O3/c1-20-17(23)12-16(14-19-20)22-7-5-21(6-8-22)15-2-9-25-18(13-15)3-10-24-11-4-18/h12,14-15H,2-11,13H2,1H3
• InChIKey: MZACNHUKSBUULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-[4-(1,9-dioxaspiro[5.5]undec-4-yl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8457952
• LogD (pH = 7.4): -2.2042024
• Log P: -0.7044131
• 摩尔折射率: 97.4425 cm^3
• 极化性: 36.737274 Å^3
• 极化表面积: 57.61 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: 1.79
• LOG S: -2.54
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2