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

• ChemBase编号: 576330
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N3O/c1-2-16-7-3-4-8-17(16)15-24-13-11-21(12-14-24)20(25)22-18-9-5-6-10-19(18)23-21/h3-10,23H,2,11-15H2,1H3,(H,22,25)
• InChIKey: FPNSVDKSBHPHBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18327206
• LogD (pH = 7.4): 1.8263808
• Log P: 3.3224797
• 摩尔折射率: 104.3014 cm^3
• 极化性: 38.838303 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: 3.73
• LOG S: -4.83
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3