N-(3,5-dimethylphenyl)-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoacetamide

• ChemBase编号: 693543
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(C(=O)N1CCC2(CC1)CCOCC2)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(C(=O)Nc1cc(C)cc(c1)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H26N2O3/c1-14-11-15(2)13-16(12-14)20-17(22)18(23)21-7-3-19(4-8-21)5-9-24-10-6-19/h11-13H,3-10H2,1-2H3,(H,20,22)
• InChIKey: IVLDDQOUWQIGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoacetamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoacetamide
• 别名: N-(3,5-dimethylphenyl)-2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.27118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.452718
• LogD (pH = 7.4): 2.4526632
• Log P: 2.4527187
• 摩尔折射率: 95.1289 cm^3
• 极化性: 35.759327 Å^3
• 极化表面积: 58.64 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: 1.69
• LOG S: -3.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2