2-methyl-N-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)propanamide

• ChemBase编号: 839906
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CNC(=O)C(C)C)CC2
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H24N4O3/c1-12(2)16(24)19-11-15(23)22-9-7-18(8-10-22)17(25)20-13-5-3-4-6-14(13)21-18/h3-6,12,21H,7-11H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: QKQFOAUWYJEIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)propanamide
• IUPAC传统名: 2-methyl-N-(2-oxo-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)propanamide
• 别名: 2-methyl-N-[2-oxo-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)ethyl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.609939
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.005124154
• LogD (pH = 7.4): 0.005147062
• Log P: 0.0051498325
• 摩尔折射率: 96.3227 cm^3
• 极化性: 35.756985 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.44
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3