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

• ChemBase编号: 510440
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(c(c(cc1)C)F)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C21H24FN3O/c1-14-7-8-16(15(2)19(14)22)13-25-11-9-21(10-12-25)20(26)23-17-5-3-4-6-18(17)24-21/h3-8,24H,9-13H2,1-2H3,(H,23,26)
• InChIKey: KSHPJEDLBMPBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-2,4-dimethylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(3-fluoro-2,4-dimethylphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-fluoro-2,4-dimethylbenzyl)-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): 0.88701665
• LogD (pH = 7.4): 2.6611187
• Log P: 3.5340345
• 摩尔折射率: 104.958 cm^3
• 极化性: 38.397827 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: 3.71
• LOG S: -4.95
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2