6-(4-fluorophenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase编号: 768189
• 分子式: C16H16FN3O
• 平均质量: 285.3161432
• 单一同位素质量: 285.12774037
• SMILES: c12c(nc3n1CCCC3)C(CC(=O)N2)c1ccc(cc1)F
• Canonical SMILES: O=C1CC(c2ccc(cc2)F)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C16H16FN3O/c17-11-6-4-10(5-7-11)12-9-14(21)19-16-15(12)18-13-3-1-2-8-20(13)16/h4-7,12H,1-3,8-9H2,(H,19,21)
• InChIKey: WDMKSQNLVFPNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC传统名: 6-(4-fluorophenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• 别名: 4-(4-fluorophenyl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.515812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7628678
• LogD (pH = 7.4): 2.1893034
• Log P: 2.1991603
• 摩尔折射率: 77.6898 cm^3
• 极化性: 28.890589 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 1.96
• LOG S: -2.96
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1