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

• ChemBase编号: 576551
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN(C)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C16H22N4O2/c1-19(2)11-14(21)20-9-7-16(8-10-20)15(22)17-12-5-3-4-6-13(12)18-16/h3-6,18H,7-11H2,1-2H3,(H,17,22)
• InChIKey: ORAXPZNHJSDEQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.232008
• LogD (pH = 7.4): -0.5950549
• Log P: -0.24159056
• 摩尔折射率: 87.7468 cm^3
• 极化性: 32.366188 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: 0.7
• LOG S: -2.0
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2