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

• ChemBase编号: 711895
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(noc1COC)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H21N5O3/c1-24-11-15-19-14(21-25-15)10-22-8-6-17(7-9-22)16(23)18-12-4-2-3-5-13(12)20-17/h2-5,20H,6-11H2,1H3,(H,18,23)
• InChIKey: LFWHRDDXQATHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[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: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[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: 12.973748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1711664
• LogD (pH = 7.4): 0.38042164
• Log P: 0.6383114
• 摩尔折射率: 95.6801 cm^3
• 极化性: 34.753387 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: 0.84
• LOG S: -2.42
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4