3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-6-(pyridine-4-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 765030
• 分子式: C27H23FN4O2
• 平均质量: 454.4955232
• 单一同位素质量: 454.18050422
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1ccncc1)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F)c1ccncc1
• InChI: InChI=1S/C27H23FN4O2/c1-18-13-21(4-5-24(18)28)23-14-22-17-31(26(33)20-6-10-29-11-7-20)12-8-25(22)32(27(23)34)16-19-3-2-9-30-15-19/h2-7,9-11,13-15H,8,12,16-17H2,1H3
• InChIKey: FNWHIMMHKZRLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-6-(pyridine-4-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-6-(pyridine-4-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-6-isonicotinoyl-1-(3-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): 2.2653058
• LogD (pH = 7.4): 2.3389435
• Log P: 2.3399823
• 摩尔折射率: 129.6426 cm^3
• 极化性: 47.880455 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.13
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4