1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 837278
• 分子式: C19H19F3N4O
• 平均质量: 376.3755696
• 单一同位素质量: 376.15109591
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc(cc(C(F)(F)F)c1)C)CC2
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H19F3N4O/c1-12-10-13(19(20,21)22)11-16(23-12)26-8-6-18(7-9-26)17(27)24-14-4-2-3-5-15(14)25-18/h2-5,10-11,25H,6-9H2,1H3,(H,24,27)
• InChIKey: HMCYKGUIOQCOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6179532
• LogD (pH = 7.4): 2.8028653
• Log P: 2.9171405
• 摩尔折射率: 99.2669 cm^3
• 极化性: 34.94352 Å^3
• 极化表面积: 57.26 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: 3.47
• LOG S: -4.91
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2