5-(2-oxo-2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 821706
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H18N4O4/c22-13(9-12-14(23)20-16(25)19-12)21-7-5-17(6-8-21)10-3-1-2-4-11(10)18-15(17)24/h1-4,12H,5-9H2,(H,18,24)(H2,19,20,23,25)
• InChIKey: DLRFGWABXUOYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.627085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6589057
• LogD (pH = 7.4): -0.66141117
• Log P: -0.6588736
• 摩尔折射率: 88.3882 cm^3
• 极化性: 33.32296 Å^3
• 极化表面积: 107.61 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: 3
• Log P: -0.18
• LOG S: -2.85
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 2