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

• ChemBase编号: 404706
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H21N5O3/c1-24-11-15-19-14(21-25-15)10-22-13-5-3-2-4-12(13)20-17(16(22)23)6-8-18-9-7-17/h2-5,18,20H,6-11H2,1H3
• InChIKey: YWGYNGVFEIGKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[5-(methoxymethyl)-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-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-{[5-(methoxymethyl)-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): -3.2458866
• LogD (pH = 7.4): -2.2528613
• Log P: 0.07103583
• 摩尔折射率: 93.5013 cm^3
• 极化性: 34.752083 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4