5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 793922
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C16H27N5O3/c1-19-8-4-16(5-9-19)11-21(7-3-6-20(16)2)13(22)10-12-14(23)18-15(24)17-12/h12H,3-11H2,1-2H3,(H2,17,18,23,24)
• InChIKey: WNNJIQRUUOZWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 5-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.806311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.6881065
• LogD (pH = 7.4): -4.04292
• Log P: -2.6083174
• 摩尔折射率: 89.4472 cm^3
• 极化性: 34.74762 Å^3
• 极化表面积: 84.99 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.48
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 2