9-(2,6-dimethoxypyrimidine-4-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 508064
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(C(=O)N2CCC3(N(CCN(C3)C)C)CC2)nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C17H27N5O3/c1-20-9-10-21(2)17(12-20)5-7-22(8-6-17)15(23)13-11-14(24-3)19-16(18-13)25-4/h11H,5-10,12H2,1-4H3
• InChIKey: ZSIXPWSEEMNDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethoxypyrimidine-4-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(2,6-dimethoxypyrimidine-4-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.6843686
• LogD (pH = 7.4): -1.062075
• Log P: 0.48917365
• 摩尔折射率: 95.7988 cm^3
• 极化性: 36.474255 Å^3
• 极化表面积: 71.03 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: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3