1-methyl-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 534600
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1nn(c(=O)cc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C16H20N4O5/c1-18-13(22)9-10(15(24)25)16(18)5-7-20(8-6-16)14(23)11-3-4-12(21)19(2)17-11/h3-4,10H,5-9H2,1-2H3,(H,24,25)
• InChIKey: OGQXFQJISDOJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.043441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1579208
• LogD (pH = 7.4): -4.8237224
• Log P: -1.6900938
• 摩尔折射率: 87.3377 cm^3
• 极化性: 32.824875 Å^3
• 极化表面积: 110.59 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: 6
• 质子供体: 1
• Log P: -2.27
• LOG S: -1.11
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 2