2-ethyl-8-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 466784
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C17H24N4O3/c1-3-19-12-17(10-15(19)23)6-8-20(9-7-17)16(24)11-21-14(22)5-4-13(2)18-21/h4-5H,3,6-12H2,1-2H3
• InChIKey: JKJZJEGZLAMBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(3-methyl-6-oxo-1(6H)-pyridazinyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.6151905
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1580464
• LogD (pH = 7.4): -1.1580461
• Log P: -1.1580461
• 摩尔折射率: 90.344 cm^3
• 极化性: 34.018707 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: -0.85
• LOG S: -2.21
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3