1-(4-fluorophenyl)-4-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}butane-1,4-dione

• ChemBase编号: 493165
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: N1(C(=O)COC2(C1)CCN(C(=O)CCC(=O)c1ccc(cc1)F)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)CCC(=O)c2ccc(cc2)F)OCC1=O
• InChI: InChI=1S/C19H23FN2O4/c1-21-13-19(26-12-18(21)25)8-10-22(11-9-19)17(24)7-6-16(23)14-2-4-15(20)5-3-14/h2-5H,6-13H2,1H3
• InChIKey: ZWDVIOALRRJJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}butane-1,4-dione
• 别名: 9-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.016962
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.029309854
• LogD (pH = 7.4): -0.029309783
• Log P: -0.029309772
• 摩尔折射率: 93.2824 cm^3
• 极化性: 35.72384 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: 1.16
• LOG S: -2.83
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4