1-[2-(dimethylamino)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 441370
• 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(C(=O)C(N(C)C)C)CC2
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(20(2)3)15(22)21-10-8-17(9-11-21)16(23)18-13-6-4-5-7-14(13)19-17/h4-7,12,19H,8-11H2,1-3H3,(H,18,23)
• InChIKey: QXVLMXOTIUBKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(dimethylamino)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(N,N-dimethylalanyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9542699
• LogD (pH = 7.4): -0.22240917
• Log P: 0.32717368
• 摩尔折射率: 92.2407 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.4
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2