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

• ChemBase编号: 765567
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18N4O4/c22-13-9-18-16(25)21(13)10-14(23)20-7-5-17(6-8-20)11-3-1-2-4-12(11)19-15(17)24/h1-4H,5-10H2,(H,18,25)(H,19,24)
• InChIKey: XAXJBTYYQZYHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-[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: 11.777032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8841668
• LogD (pH = 7.4): -0.8841846
• Log P: -0.8841666
• 摩尔折射率: 88.8402 cm^3
• 极化性: 33.32296 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: -0.01
• LOG S: -3.0
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2