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

• ChemBase编号: 713901
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(c(F)ccc1)C)CC2
• Canonical SMILES: Cc1c(cccc1F)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22FN3O/c1-14-15(5-4-6-16(14)21)13-24-11-9-20(10-12-24)19(25)22-17-7-2-3-8-18(17)23-20/h2-8,23H,9-13H2,1H3,(H,22,25)
• InChIKey: JNLKZPOPGIFMHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39473644
• LogD (pH = 7.4): 2.1688187
• Log P: 3.020613
• 摩尔折射率: 99.9168 cm^3
• 极化性: 36.6327 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.45
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2