8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 445721
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC2(OCCC2)CC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H23N3O/c1-14-18-15(16-5-2-3-9-20(14)16)13-19-10-7-17(8-11-19)6-4-12-21-17/h2-3,5,9H,4,6-8,10-13H2,1H3
• InChIKey: IPIUDGBKDDKRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1716905
• LogD (pH = 7.4): -0.002806438
• Log P: 0.8480913
• 摩尔折射率: 84.704 cm^3
• 极化性: 33.062603 Å^3
• 极化表面积: 29.77 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: 3.19
• LOG S: -3.0
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 2