6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 855169
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCC3(CN(C(=O)C3)CC)CC1)cc2
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C19H22N4O4/c1-2-22-11-19(10-15(22)24)5-7-23(8-6-19)18(27)12-3-4-13-14(9-12)21-17(26)16(25)20-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,20,25)(H,21,26)
• InChIKey: DYYJTZQAVCVLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.029831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2736311
• LogD (pH = 7.4): -0.2745851
• Log P: -0.27361852
• 摩尔折射率: 101.1167 cm^3
• 极化性: 36.761353 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.59
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 2