3-(2-fluorophenyl)-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 458656
• 分子式: C27H26FN5O2
• 平均质量: 471.5260432
• 单一同位素质量: 471.20705332
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CCn1c(ncc1)C)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)CCn1ccnc1C
• InChI: InChI=1S/C27H26FN5O2/c1-19-30-12-15-31(19)14-9-26(34)32-13-8-25-21(18-32)16-23(22-4-2-3-5-24(22)28)27(35)33(25)17-20-6-10-29-11-7-20/h2-7,10-12,15-16H,8-9,13-14,17-18H2,1H3
• InChIKey: ZQPYVYYIFJQTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-[3-(2-methylimidazol-1-yl)propanoyl]-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20797099
• LogD (pH = 7.4): 1.0845855
• Log P: 1.3299173
• 摩尔折射率: 132.5783 cm^3
• 极化性: 49.500072 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -4.87
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6