8-(3-fluoro-4-methoxybenzoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 831465
• 分子式: C17H19FN2O5
• 平均质量: 350.3415632
• 单一同位素质量: 350.12779994
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H19FN2O5/c1-25-13-3-2-10(8-12(13)18)15(22)20-6-4-17(5-7-20)11(16(23)24)9-14(21)19-17/h2-3,8,11H,4-7,9H2,1H3,(H,19,21)(H,23,24)
• InChIKey: ZPAMLTNXKGVIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoro-4-methoxybenzoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3-fluoro-4-methoxybenzoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-fluoro-4-methoxybenzoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6849396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9976512
• LogD (pH = 7.4): -3.495767
• Log P: -0.18428303
• 摩尔折射率: 85.3058 cm^3
• 极化性: 32.38676 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.79
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3