2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-N-(2-ethylphenyl)-2-oxoacetamide

• ChemBase编号: 313817
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)C(=O)Nc2c(CC)cccc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H25N3O4/c1-2-14-5-3-4-6-15(14)20-16(22)17(23)21-8-10-25-18(12-21)11-19-7-9-24-13-18/h3-6,19H,2,7-13H2,1H3,(H,20,22)
• InChIKey: ZFOOCTQRLAORFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-N-(2-ethylphenyl)-2-oxoacetamide
• IUPAC传统名: 2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-N-(2-ethylphenyl)-2-oxoacetamide
• 别名: 2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-N-(2-ethylphenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.325098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.073694
• LogD (pH = 7.4): -0.5825829
• Log P: 0.9510814
• 摩尔折射率: 94.4069 cm^3
• 极化性: 36.239338 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.05
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3