1-methyl-3-(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: 566047
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CN1CC(=O)N(C1=O)CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O4/c1-21-10-15(25)23(17(21)27)11-14(24)22-8-6-18(7-9-22)16(26)19-12-4-2-3-5-13(12)20-18/h2-5,20H,6-11H2,1H3,(H,19,26)
• InChIKey: MBTALGSXWGXUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(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: 1-methyl-3-(2-oxo-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 1-methyl-3-[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: 12.862985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4346284
• LogD (pH = 7.4): -1.4346298
• Log P: -1.4346284
• 摩尔折射率: 98.5982 cm^3
• 极化性: 36.316803 Å^3
• 极化表面积: 102.06 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: -0.89
• LOG S: -2.46
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 2