2-(3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase编号: 491515
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H24N4O3/c23-8-1-14-11-19-16-15(12-20-22(16)13-14)17(24)21-6-2-18(3-7-21)4-9-25-10-5-18/h11-13,23H,1-10H2
• InChIKey: LJMKFFVUKHZBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-[3-(3-oxa-9-azaspiro[5.5]undec-9-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): 0.0871892
• LogD (pH = 7.4): 0.08719246
• Log P: 0.0871925
• 摩尔折射率: 104.9313 cm^3
• 极化性: 35.30972 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: -2.51
• LOG S: -0.88
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3