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

• ChemBase编号: 748031
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CCC(=O)N(C)C)CC2
• Canonical SMILES: O=C(N(C)C)CCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H24N4O2/c1-20(2)15(22)7-10-21-11-8-17(9-12-21)16(23)18-13-5-3-4-6-14(13)19-17/h3-6,19H,7-12H2,1-2H3,(H,18,23)
• InChIKey: BDNGMTNNVADPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}propanamide
• 别名: N,N-dimethyl-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: 12.973786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.154922
• LogD (pH = 7.4): -1.5197593
• Log P: -0.004577828
• 摩尔折射率: 92.4462 cm^3
• 极化性: 34.204666 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.65
• LOG S: -2.06
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3