2-ethyl-9-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 661710
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2nc3n(c2F)cccc3C)CCC1=O
• InChI: InChI=1S/C20H25FN4O2/c1-3-23-13-20(7-6-15(23)26)8-11-24(12-9-20)19(27)16-17(21)25-10-4-5-14(2)18(25)22-16/h4-5,10H,3,6-9,11-13H2,1-2H3
• InChIKey: SAXLDXPPHJVADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,9-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): 1.2294983
• LogD (pH = 7.4): 1.2296293
• Log P: 1.229631
• 摩尔折射率: 101.559 cm^3
• 极化性: 37.617634 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: 1.05
• LOG S: -2.81
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2