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

• ChemBase编号: 546819
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(on1)C1CC1
• Canonical SMILES: O=C1N(Cc2noc(n2)C2CC2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C18H21N5O2/c24-17-18(7-9-19-10-8-18)21-13-3-1-2-4-14(13)23(17)11-15-20-16(25-22-15)12-5-6-12/h1-4,12,19,21H,5-11H2
• InChIKey: ZPDVKQSYZLOIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(5-cyclopropyl-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-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(5-cyclopropyl-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): -2.3011198
• LogD (pH = 7.4): -1.3080944
• Log P: 1.0158027
• 摩尔折射率: 94.4471 cm^3
• 极化性: 35.070965 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: 0.76
• LOG S: -2.32
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3