9-(dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 428737
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(nc(nc(n1)OC)OC)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C15H26N6O2/c1-19-9-10-20(2)15(11-19)5-7-21(8-6-15)12-16-13(22-3)18-14(17-12)23-4/h5-11H2,1-4H3
• InChIKey: GESFHKNHHFUPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.0499284
• LogD (pH = 7.4): -0.43498668
• Log P: 1.4824858
• 摩尔折射率: 91.1054 cm^3
• 极化性: 33.88124 Å^3
• 极化表面积: 66.85 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: -0.55
• LOG S: -0.07
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 3