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

• ChemBase编号: 444910
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1c(F)cncc1)CC2
• Canonical SMILES: Fc1cnccc1N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H17FN4O/c18-12-11-19-8-5-15(12)22-9-6-17(7-10-22)16(23)20-13-3-1-2-4-14(13)21-17/h1-5,8,11,21H,6-7,9-10H2,(H,20,23)
• InChIKey: VDXLSEHLALSGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-fluoro-4-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): 0.7771393
• LogD (pH = 7.4): 1.4213728
• Log P: 1.4561664
• 摩尔折射率: 88.6046 cm^3
• 极化性: 31.772253 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.16
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1