7-ethyl-2-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 433325
• 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)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C17H24N4O3/c1-3-19-9-4-7-17(16(19)24)8-10-20(12-17)15(23)11-21-14(22)6-5-13(2)18-21/h5-6H,3-4,7-12H2,1-2H3
• InChIKey: JBFFXAXIIRJIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-ethyl-2-[(3-methyl-6-oxo-1(6H)-pyridazinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.605151
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6461121
• LogD (pH = 7.4): -0.6461117
• Log P: -0.6461117
• 摩尔折射率: 90.3958 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: -0.76
• LOG S: -2.29
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3