1-(4-fluorophenyl)-4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}butane-1,4-dione

• ChemBase编号: 630213
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCC(=O)c1ccc(cc1)F)CC2)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H19FN2O4/c1-19-10-17(24-16(19)23)8-9-20(11-17)15(22)7-6-14(21)12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3
• InChIKey: FZFMBRQLZXPTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}butane-1,4-dione
• 别名: 7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 15.007546
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7041431
• LogD (pH = 7.4): 0.70414317
• Log P: 0.70414317
• 摩尔折射率: 83.5872 cm^3
• 极化性: 32.071922 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.48
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4