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

• ChemBase编号: 389810
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(no1)C(C)C
• Canonical SMILES: O=C1N(Cc2onc(n2)C(C)C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C18H23N5O2/c1-12(2)16-20-15(25-22-16)11-23-14-6-4-3-5-13(14)21-18(17(23)24)7-9-19-10-8-18/h3-6,12,19,21H,7-11H2,1-2H3
• InChIKey: KJTAHXLOJATWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.864486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8306854
• LogD (pH = 7.4): -0.83766013
• Log P: 1.486237
• 摩尔折射率: 96.2493 cm^3
• 极化性: 35.790558 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.11
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3