1,4-dimethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 614290
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(c(nc[nH]1)C)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C15H27N5/c1-13-14(17-12-16-13)10-20-6-4-15(5-7-20)11-18(2)8-9-19(15)3/h12H,4-11H2,1-3H3,(H,16,17)
• InChIKey: PXVXPXQWXQWRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 14.05569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.8013425
• LogD (pH = 7.4): -3.0586817
• Log P: -0.35476172
• 摩尔折射率: 83.4153 cm^3
• 极化性: 32.289845 Å^3
• 极化表面积: 38.4 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -0.09
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 2