9-(5-ethyl-2-methylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 493368
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CC1)CCOCC2
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C16H25N3O/c1-3-14-12-17-13(2)18-15(14)19-8-4-16(5-9-19)6-10-20-11-7-16/h12H,3-11H2,1-2H3
• InChIKey: HBXVQVUUMPXAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-(5-ethyl-2-methylpyrimidin-4-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): 2.2255533
• LogD (pH = 7.4): 2.8665924
• Log P: 2.8865957
• 摩尔折射率: 82.446 cm^3
• 极化性: 30.85191 Å^3
• 极化表面积: 38.25 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: 2.09
• LOG S: -2.99
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2