1-(3,5-difluoro-4-methoxybenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 790313
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c(c(c1)F)OC)F)CC2
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H19F2N3O3/c1-28-17-13(21)10-12(11-14(17)22)18(26)25-8-6-20(7-9-25)19(27)23-15-4-2-3-5-16(15)24-20/h2-5,10-11,24H,6-9H2,1H3,(H,23,27)
• InChIKey: NGGOZZUPGACSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluoro-4-methoxybenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3,5-difluoro-4-methoxybenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3,5-difluoro-4-methoxybenzoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8488178
• LogD (pH = 7.4): 1.8488166
• Log P: 1.848818
• 摩尔折射率: 101.8843 cm^3
• 极化性: 36.66275 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2