N-(3,4-difluorophenyl)-6-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 347553
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O3/c20-13-2-1-11(9-14(13)21)22-17(27)12-10-19(12)5-7-25(8-6-19)18(28)15-3-4-16(26)24-23-15/h1-2,9,12H,3-8,10H2,(H,22,27)(H,24,26)
• InChIKey: OUIABQUXOKMVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.638548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0938605
• LogD (pH = 7.4): 1.0938386
• Log P: 1.0938609
• 摩尔折射率: 97.0914 cm^3
• 极化性: 35.96465 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 4.43
• LOG S: -5.46
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3