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

• ChemBase编号: 765489
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1N(Cc2noc(n2)C2CCCO2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C19H23N5O3/c25-18-19(7-9-20-10-8-19)22-13-4-1-2-5-14(13)24(18)12-16-21-17(27-23-16)15-6-3-11-26-15/h1-2,4-5,15,20,22H,3,6-12H2
• InChIKey: HOVGEUBPMVJOMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6961014
• LogD (pH = 7.4): -1.7030761
• Log P: 0.62082106
• 摩尔折射率: 100.7876 cm^3
• 极化性: 37.70038 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3