1,9-dimethyl-4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 648110
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C12(N(CCN(C1)Cc1c(OCC(=C)C)cccc1)C)CCN(CC2)C
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H33N3O/c1-18(2)16-25-20-8-6-5-7-19(20)15-24-14-13-23(4)21(17-24)9-11-22(3)12-10-21/h5-8H,1,9-17H2,2-4H3
• InChIKey: JMBQCKWDVXPZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-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): -3.7206237
• LogD (pH = 7.4): -0.92173135
• Log P: 2.5292768
• 摩尔折射率: 105.8994 cm^3
• 极化性: 41.54957 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.39
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5