9-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 471374
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C19H23FN4O2/c1-13-4-3-5-14-21-16(17(20)24(13)14)18(26)23-10-8-19(9-11-23)7-6-15(25)22(2)12-19/h3-5H,6-12H2,1-2H3
• InChIKey: QDZUMEOHBKPPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-methyl-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): 0.55888236
• LogD (pH = 7.4): 0.5589619
• Log P: 0.55896294
• 摩尔折射率: 96.9189 cm^3
• 极化性: 35.787674 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1