2-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase编号: 861458
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H22N4O3/c22-8-2-13-10-18-15-14(11-19-21(15)12-13)16(23)20-6-4-17(5-7-20)3-1-9-24-17/h10-12,22H,1-9H2
• InChIKey: RIBMNANYRXEBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-[3-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.726028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23697454
• LogD (pH = 7.4): -0.23697129
• Log P: -0.23697124
• 摩尔折射率: 100.1224 cm^3
• 极化性: 33.477737 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: -2.48
• LOG S: -0.8
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3