2-[(3,5-difluorophenyl)methyl]-8-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 768156
• 分子式: C20H22F2N4O3
• 平均质量: 404.4104864
• 单一同位素质量: 404.16599702
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1=NNC(=O)CC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H22F2N4O3/c21-14-7-13(8-15(22)9-14)11-26-12-20(10-18(26)28)3-5-25(6-4-20)19(29)16-1-2-17(27)24-23-16/h7-9H,1-6,10-12H2,(H,24,27)
• InChIKey: HHIXGEYLYLPZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.642298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6275552
• LogD (pH = 7.4): 0.62753373
• Log P: 0.6275557
• 摩尔折射率: 100.3844 cm^3
• 极化性: 37.79339 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -0.78
• LOG S: -2.79
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3