2-ethyl-8-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 365763
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C19H23FN4O2/c1-3-22-12-19(11-15(22)25)5-8-23(9-6-19)18(26)16-17(20)24-7-4-13(2)10-14(24)21-16/h4,7,10H,3,5-6,8-9,11-12H2,1-2H3
• InChIKey: SAEFPODSDJRKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7849846
• LogD (pH = 7.4): 0.7850613
• Log P: 0.78506225
• 摩尔折射率: 96.958 cm^3
• 极化性: 35.787697 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2