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

• ChemBase编号: 787527
• 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)CC1NCCOC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CC1COCCN1
• InChI: InChI=1S/C18H24N4O3/c23-16(11-13-12-25-10-7-19-13)22-8-5-18(6-9-22)17(24)20-14-3-1-2-4-15(14)21-18/h1-4,13,19,21H,5-12H2,(H,20,24)
• InChIKey: YUKKETQAGJBTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-3-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(morpholin-3-yl)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-morpholinylacetyl)-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: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8350134
• LogD (pH = 7.4): -1.1184757
• Log P: -0.5463591
• 摩尔折射率: 95.8962 cm^3
• 极化性: 36.03082 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.69
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2