2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 613559
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C17H19FN4O2/c1-11-3-4-12-20-13(14(18)22(12)9-11)15(23)21-8-6-17(10-21)5-2-7-19-16(17)24/h3-4,9H,2,5-8,10H2,1H3,(H,19,24)
• InChIKey: DDUVXYLIRJALGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.268608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71636677
• LogD (pH = 7.4): 0.7165103
• Log P: 0.7165126
• 摩尔折射率: 87.3645 cm^3
• 极化性: 32.129757 Å^3
• 极化表面积: 66.71 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: 1
• Log P: -0.67
• LOG S: -2.35
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 1