6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 427983
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCC3(CCC1)CCNCC3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H24N4O3/c24-16-17(25)22-15-12-13(2-3-14(15)21-16)18(26)23-10-1-4-19(7-11-23)5-8-20-9-6-19/h2-3,12,20H,1,4-11H2,(H,21,24)(H,22,25)
• InChIKey: GJGLNLYHSFKEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.506016
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5585194
• LogD (pH = 7.4): -2.0666828
• Log P: -0.062138606
• 摩尔折射率: 100.8039 cm^3
• 极化性: 37.021626 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.08
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 1