9-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 421633
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC2(CC1)CCOCC2)CC
• Canonical SMILES: CCc1cc(N2CCC3(CC2)CCOCC3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H28N4O/c1-4-16-13-17(23-18(20-16)14(2)15(3)21-23)22-9-5-19(6-10-22)7-11-24-12-8-19/h13H,4-12H2,1-3H3
• InChIKey: KZRMNTJQODLDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9416046
• LogD (pH = 7.4): 2.9419172
• Log P: 2.941921
• 摩尔折射率: 107.0216 cm^3
• 极化性: 36.45615 Å^3
• 极化表面积: 42.66 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: 3.07
• LOG S: -4.22
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2