1-(4-fluorophenyl)-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}butane-1,4-dione

• ChemBase编号: 353153
• 分子式: C20H26FNO4
• 平均质量: 363.4231432
• 单一同位素质量: 363.18458654
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FNO4/c1-25-18-3-2-14-26-20(18)10-12-22(13-11-20)19(24)9-8-17(23)15-4-6-16(21)7-5-15/h4-7,18H,2-3,8-14H2,1H3
• InChIKey: BLPBRQJWIAHCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.016964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4424113
• LogD (pH = 7.4): 1.4424113
• Log P: 1.4424114
• 摩尔折射率: 95.8059 cm^3
• 极化性: 37.006866 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5