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

• ChemBase编号: 383108
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C21H27N3O2/c1-15(19-8-7-16(2)26-19)9-12-24-13-10-21(11-14-24)20(25)22-17-5-3-4-6-18(17)23-21/h3-8,15,23H,9-14H2,1-2H3,(H,22,25)
• InChIKey: HSBIQLJNUTYFIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5310544
• LogD (pH = 7.4): 1.1384408
• Log P: 2.566593
• 摩尔折射率: 106.1814 cm^3
• 极化性: 39.295273 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.0
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 4