N-(3,5-dimethylphenyl)-6-(2,2-dimethylpropanoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 313813
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)C(C)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C(C)(C)C)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H30N2O2/c1-14-10-15(2)12-16(11-14)22-18(24)17-13-21(17)6-8-23(9-7-21)19(25)20(3,4)5/h10-12,17H,6-9,13H2,1-5H3,(H,22,24)
• InChIKey: YEFCBCXFOBNBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-(2,2-dimethylpropanoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-(2,2-dimethylpropanoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-(2,2-dimethylpropanoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.874195
• LogD (pH = 7.4): 3.8741958
• Log P: 3.8741958
• 摩尔折射率: 101.9248 cm^3
• 极化性: 38.74441 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.36
• LOG S: -4.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3