1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 482492
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H25N3O3/c1-14-15(22-9-3-2-6-17(22)20-14)13-18(24)21-10-7-19(8-11-21)16(23)5-4-12-25-19/h2-3,6,9,16,23H,4-5,7-8,10-13H2,1H3
• InChIKey: SSMDLFPAQQHMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 9-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97101986
• LogD (pH = 7.4): -0.27629817
• Log P: -0.25050414
• 摩尔折射率: 95.1972 cm^3
• 极化性: 36.38562 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.74
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2