1-[(5-ethylpyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 535113
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H24N4O/c1-2-15-7-8-16(21-13-15)14-24-11-9-20(10-12-24)19(25)22-17-5-3-4-6-18(17)23-20/h3-8,13,23H,2,9-12,14H2,1H3,(H,22,25)
• InChIKey: NWEZPKBNEMPIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-ethyl-2-pyridinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4770263
• LogD (pH = 7.4): 1.9703029
• Log P: 2.1862793
• 摩尔折射率: 101.6223 cm^3
• 极化性: 37.92595 Å^3
• 极化表面积: 57.26 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: 2.23
• LOG S: -2.26
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3