5-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 557486
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H19N5O4/c23-13(9-12-14(24)20-16(26)19-12)22-7-5-17(6-8-22)15(25)18-10-3-1-2-4-11(10)21-17/h1-4,12,21H,5-9H2,(H,18,25)(H2,19,20,24,26)
• InChIKey: KPRVBEMADGFCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-oxo-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 5-[2-oxo-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.627376
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4330435
• LogD (pH = 7.4): -1.4355474
• Log P: -1.4330115
• 摩尔折射率: 93.2495 cm^3
• 极化性: 34.49065 Å^3
• 极化表面积: 119.64 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: 4
• 质子供体: 4
• Log P: -0.83
• LOG S: -2.41
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 2