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

• ChemBase编号: 827937
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)11-17-21-16(23-26-17)12-24-15-6-4-3-5-14(15)22-19(18(24)25)7-9-20-10-8-19/h3-6,13,20,22H,7-12H2,1-2H3
• InChIKey: QVJJPSGYJLFEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[5-(2-methylpropyl)-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-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(5-isobutyl-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.639177
• LogD (pH = 7.4): -0.64615166
• Log P: 1.6777456
• 摩尔折射率: 100.8244 cm^3
• 极化性: 37.627644 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4