7-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 590859
• 分子式: C16H15FN4O3
• 平均质量: 330.3137032
• 单一同位素质量: 330.11281858
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C16H15FN4O3/c1-9-2-3-10-18-12(13(17)21(10)7-9)14(23)20-5-4-16(8-20)6-11(22)19-15(16)24/h2-3,7H,4-6,8H2,1H3,(H,19,22,24)
• InChIKey: XLMPCPOOQIZNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.860259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1420828
• LogD (pH = 7.4): -0.14340533
• Log P: -0.1419183
• 摩尔折射率: 82.787 cm^3
• 极化性: 30.450237 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.43
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 1