N-(3,5-dimethylphenyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 413279
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2OC)Nc1cc(cc(c1)C)C
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-11-15(2)13-16(12-14)20-18(22)21-8-6-19(7-9-21)17(23-3)5-4-10-24-19/h11-13,17H,4-10H2,1-3H3,(H,20,22)
• InChIKey: RBUQJGRMWQFNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• 别名: N-(3,5-dimethylphenyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.434839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6551495
• LogD (pH = 7.4): 2.655149
• Log P: 2.6551495
• 摩尔折射率: 96.0933 cm^3
• 极化性: 36.37616 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2