8-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 457844
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H20FN3O2/c1-12-4-2-5-13-19-14(15(18)21(12)13)16(22)20-9-7-17(8-10-20)6-3-11-23-17/h2,4-5H,3,6-11H2,1H3
• InChIKey: LGYFLGBQCJSEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9650914
• LogD (pH = 7.4): 0.96517086
• Log P: 0.9651719
• 摩尔折射率: 85.6629 cm^3
• 极化性: 31.581375 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.32
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 1