1-(4-fluorophenyl)-4-{2-oxo-1,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione

• ChemBase编号: 542043
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCC2(NC(=O)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N2)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O3/c19-14-3-1-13(2-4-14)15(22)5-6-17(24)21-11-9-18(10-12-21)8-7-16(23)20-18/h1-4H,5-12H2,(H,20,23)
• InChIKey: UVBXAVQIJAKBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{2-oxo-1,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{2-oxo-1,8-diazaspiro[4.5]decan-8-yl}butane-1,4-dione
• 别名: 8-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.885731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31966347
• LogD (pH = 7.4): 0.3196635
• Log P: 0.3196636
• 摩尔折射率: 86.7966 cm^3
• 极化性: 33.160152 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.19
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4