2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(2-methylbutan-2-yl)-2-oxoacetamide

• ChemBase编号: 625629
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: C(=O)(C(=O)N1CCC2(N(CCN(C2)C)C)CC1)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)C(=O)N1CCC2(CC1)CN(C)CCN2C)(C)C
• InChI: InChI=1S/C17H32N4O2/c1-6-16(2,3)18-14(22)15(23)21-9-7-17(8-10-21)13-19(4)11-12-20(17)5/h6-13H2,1-5H3,(H,18,22)
• InChIKey: CAMDSWUOQWBUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(2-methylbutan-2-yl)-2-oxoacetamide
• IUPAC传统名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(2-methylbutan-2-yl)-2-oxoacetamide
• 别名: N-(1,1-dimethylpropyl)-2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.212389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0370152
• LogD (pH = 7.4): -1.4403694
• Log P: 0.16756786
• 摩尔折射率: 92.4935 cm^3
• 极化性: 36.0558 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.06
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3