N,N-dimethyl-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 520423
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)N(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)N(C)C)CCC1=O)C
• InChI: InChI=1S/C17H31N3O2/c1-14(2)7-11-19-12-17(9-6-15(19)21)8-5-10-20(13-17)16(22)18(3)4/h14H,5-13H2,1-4H3
• InChIKey: ZOJIFVTTWVUREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N,N-dimethyl-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N,N-dimethyl-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1822386
• LogD (pH = 7.4): 1.1822393
• Log P: 1.1822393
• 摩尔折射率: 88.1597 cm^3
• 极化性: 34.141186 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3