8-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 623650
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2nc3n(c2F)c(C)ccc3)CCC1=O
• InChI: InChI=1S/C20H25FN4O3/c1-14-4-2-5-15-22-17(18(21)25(14)15)19(28)24-9-3-7-20(13-24)8-6-16(27)23(12-20)10-11-26/h2,4-5,26H,3,6-13H2,1H3
• InChIKey: ADWOFEFJFVREBJ-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}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.024687767
• LogD (pH = 7.4): 0.024767356
• Log P: 0.024768373
• 摩尔折射率: 103.0572 cm^3
• 极化性: 38.282314 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.36
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3