8-[4-(4-fluorophenyl)butanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 492603
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCCc1ccc(F)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCCc1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN2O4/c1-22-18(25)13-16(19(26)27)20(22)9-11-23(12-10-20)17(24)4-2-3-14-5-7-15(21)8-6-14/h5-8,16H,2-4,9-13H2,1H3,(H,26,27)
• InChIKey: GRNGRNPWDCAWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.218488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2348414
• LogD (pH = 7.4): -1.9544281
• Log P: 1.066367
• 摩尔折射率: 96.9927 cm^3
• 极化性: 37.329414 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5