2-ethyl-8-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 350628
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2nc3n(c2F)cc(cc3)C)CCC1=O
• InChI: InChI=1S/C20H25FN4O2/c1-3-23-12-20(9-7-16(23)26)8-4-10-24(13-20)19(27)17-18(21)25-11-14(2)5-6-15(25)22-17/h5-6,11H,3-4,7-10,12-13H2,1-2H3
• InChIKey: WQWAOQLDBHPCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3853924
• LogD (pH = 7.4): 1.3855366
• Log P: 1.3855385
• 摩尔折射率: 101.405 cm^3
• 极化性: 37.616486 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: 1.18
• LOG S: -2.92
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2