8-[(2,4-difluorophenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 422694
• 分子式: C16H17F2N3O4
• 平均质量: 353.3206864
• 单一同位素质量: 353.11871248
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1c(cc(cc1)F)F)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Nc1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C16H17F2N3O4/c17-9-1-2-12(11(18)7-9)19-15(25)21-5-3-16(4-6-21)10(14(23)24)8-13(22)20-16/h1-2,7,10H,3-6,8H2,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: YFTILIYYGKKSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,4-difluorophenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2,4-difluorophenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(2,4-difluorophenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7347152
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5956542
• LogD (pH = 7.4): -3.1215699
• Log P: 0.1696147
• 摩尔折射率: 83.5203 cm^3
• 极化性: 30.993832 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.72
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2