8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 856036
• 分子式: C17H18F4N2O3
• 平均质量: 374.3300328
• 单一同位素质量: 374.12535533
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(C(F)(F)F)c(cc1)F)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc(c(c1)C(F)(F)F)F)C(=O)O
• InChI: InChI=1S/C17H18F4N2O3/c18-13-2-1-10(7-11(13)17(19,20)21)9-23-5-3-16(4-6-23)12(15(25)26)8-14(24)22-16/h1-2,7,12H,3-6,8-9H2,(H,22,24)(H,25,26)
• InChIKey: DMXKMYFIOAPQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[4-fluoro-3-(trifluoromethyl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6130075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1800339
• LogD (pH = 7.4): -1.4946147
• Log P: -1.1851238
• 摩尔折射率: 84.4872 cm^3
• 极化性: 31.566803 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4