9-(6,8-dimethylquinolin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 486422
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c12c(N3CCC4(N(CCN(C4)C)C)CC3)ccnc1c(cc(c2)C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1ccnc2c1cc(C)cc2C)C
• InChI: InChI=1S/C21H30N4/c1-16-13-17(2)20-18(14-16)19(5-8-22-20)25-9-6-21(7-10-25)15-23(3)11-12-24(21)4/h5,8,13-14H,6-7,9-12,15H2,1-4H3
• InChIKey: VOLRFKWBKROTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6,8-dimethylquinolin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(6,8-dimethylquinolin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(6,8-dimethylquinolin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.96642
• LogD (pH = 7.4): 0.29175958
• Log P: 3.0634816
• 摩尔折射率: 105.8811 cm^3
• 极化性: 41.694965 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.18
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 1