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

• ChemBase编号: 733766
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-23-18(26)8-7-17(22-23)20(28)24-11-9-21(10-12-24)13-19(27)25(15-21)14-16-5-3-2-4-6-16/h2-8H,9-15H2,1H3
• InChIKey: XNZFSVRJGMXMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)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): 0.69122964
• LogD (pH = 7.4): 0.6912299
• Log P: 0.6912299
• 摩尔折射率: 105.9183 cm^3
• 极化性: 39.894768 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: -0.22
• LOG S: -3.1
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3