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

• ChemBase编号: 529787
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O/c19-18(20,21)14-6-3-7-15(23-14)25-10-8-17(9-11-25)16(26)22-12-4-1-2-5-13(12)24-17/h1-7,24H,8-11H2,(H,22,26)
• InChIKey: VFPUVBYBOYXNRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.75

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.170797
• LogD (pH = 7.4): 3.171609
• Log P: 3.1716208
• 摩尔折射率: 94.3034 cm^3
• 极化性: 33.199486 Å^3
• 极化表面积: 57.26 Å^2