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

• ChemBase编号: 451909
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C21H31N3O2/c1-17(2)15-26-19-8-6-5-7-18(19)20(25)24-11-9-21(10-12-24)16-22(3)13-14-23(21)4/h5-8H,1,9-16H2,2-4H3
• InChIKey: WEIBUIDKKJDRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-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): -1.3010799
• LogD (pH = 7.4): 0.31061167
• Log P: 1.8858725
• 摩尔折射率: 106.2285 cm^3
• 极化性: 40.977623 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.59
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4