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

• ChemBase编号: 351937
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CCC(=O)NC1CC1)CC2
• Canonical SMILES: O=C(NC1CC1)CCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H24N4O2/c23-16(19-13-5-6-13)7-10-22-11-8-18(9-12-22)17(24)20-14-3-1-2-4-15(14)21-18/h1-4,13,21H,5-12H2,(H,19,23)(H,20,24)
• InChIKey: DFQQCWKBMGOQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.815405
• LogD (pH = 7.4): -1.1223214
• Log P: 0.23731065
• 摩尔折射率: 94.7607 cm^3
• 极化性: 35.319237 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.2
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4