4'-[2-(oxolan-3-yl)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 706668
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCC1COCC1
• Canonical SMILES: O=C1N(CCC2COCC2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C18H25N3O2/c22-17-18(7-9-19-10-8-18)20-15-3-1-2-4-16(15)21(17)11-5-14-6-12-23-13-14/h1-4,14,19-20H,5-13H2
• InChIKey: XJJLIIVESIEUFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6596825
• LogD (pH = 7.4): -1.7680196
• Log P: 0.5428216
• 摩尔折射率: 91.1613 cm^3
• 极化性: 34.7948 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.53
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3