4'-[(4-ethenylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 723162
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C21H23N3O/c1-2-16-7-9-17(10-8-16)15-24-19-6-4-3-5-18(19)23-21(20(24)25)11-13-22-14-12-21/h2-10,22-23H,1,11-15H2
• InChIKey: IUBIGMNYZSYXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.885362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.620295
• LogD (pH = 7.4): 0.2713605
• Log P: 2.5822098
• 摩尔折射率: 102.1667 cm^3
• 极化性: 38.753162 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.27
• LOG S: -4.42
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3