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

• ChemBase编号: 464776
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C22H24N4O/c27-21-22(10-12-23-13-11-22)25-19-7-3-4-8-20(19)26(21)14-9-16-15-24-18-6-2-1-5-17(16)18/h1-8,15,23-25H,9-14H2
• InChIKey: MSERRHPYWNPADY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.910975
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.96957386
• LogD (pH = 7.4): -0.0779185
• Log P: 2.2329311
• 摩尔折射率: 108.3219 cm^3
• 极化性: 42.299305 Å^3
• 极化表面积: 60.16 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: 2
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.47
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3