8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 520445
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H22N4O2/c1-13-10-18-15-14(11-19-21(15)12-13)16(22)20-7-2-4-17(6-8-20)5-3-9-23-17/h10-12H,2-9H2,1H3
• InChIKey: PRBBWASCARKLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2724981
• LogD (pH = 7.4): 1.2725013
• Log P: 1.2725013
• 摩尔折射率: 98.2373 cm^3
• 极化性: 32.826244 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.04
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 1