8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 342933
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)6-9-23-13-19(12-17(23)25)7-10-22(11-8-19)18(26)15-4-5-16(24)21(3)20-15/h4-6H,7-13H2,1-3H3
• InChIKey: ZOJGGSSEEJNSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-methyl-6-oxopyridazine-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32800242
• LogD (pH = 7.4): 0.32800287
• Log P: 0.32800287
• 摩尔折射率: 100.4239 cm^3
• 极化性: 37.4392 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.15
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3