7-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 314034
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n12c(ncc1CN1C(=O)CCC3(C1)COCC3)c(ccc2)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc3n1cccc3C)COCC2
• InChI: InChI=1S/C17H21N3O2/c1-13-3-2-7-20-14(9-18-16(13)20)10-19-11-17(5-4-15(19)21)6-8-22-12-17/h2-3,7,9H,4-6,8,10-12H2,1H3
• InChIKey: QZGKLIHFDWQRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09686498
• LogD (pH = 7.4): 0.6208011
• Log P: 0.66463083
• 摩尔折射率: 84.8293 cm^3
• 极化性: 32.06959 Å^3
• 极化表面积: 46.84 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: 1.06
• LOG S: -3.43
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2