2-methyl-5-(4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 705499
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N4O4/c1-20-15(23)10-13(12-19-20)21-6-8-22(9-7-21)17(25)14-11-16(24)26-18(14)4-2-3-5-18/h10,12,14H,2-9,11H2,1H3
• InChIKey: UCFFBRDEDORDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-{4-[(2-oxo-1-oxaspiro[4.4]non-4-yl)carbonyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 18.246548
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29364094
• LogD (pH = 7.4): -0.2936401
• Log P: -0.2936401
• 摩尔折射率: 94.9262 cm^3
• 极化性: 35.866375 Å^3
• 极化表面积: 82.52 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: -0.15
• LOG S: -3.01
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2