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

• ChemBase编号: 785622
• 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)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18N4O4/c22-13-8-18-16(25)21(13)9-14(23)20-7-3-6-17(10-20)11-4-1-2-5-12(11)19-15(17)24/h1-2,4-5H,3,6-10H2,(H,18,25)(H,19,24)
• InChIKey: CTUGEYHIMLJWFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.85002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7282593
• LogD (pH = 7.4): -0.72827435
• Log P: -0.7282591
• 摩尔折射率: 88.6862 cm^3
• 极化性: 33.322803 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: 0.06
• LOG S: -3.06
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2