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

• ChemBase编号: 357850
• 分子式: C30H28FN3O2
• 平均质量: 481.5606232
• 单一同位素质量: 481.21655537
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CCc1ccccc1)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F)CCc1ccccc1
• InChI: InChI=1S/C30H28FN3O2/c1-21-16-24(10-11-27(21)31)26-17-25-20-33(29(35)12-9-22-6-3-2-4-7-22)15-13-28(25)34(30(26)36)19-23-8-5-14-32-18-23/h2-8,10-11,14,16-18H,9,12-13,15,19-20H2,1H3
• InChIKey: KVRSMNCDBRYAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-6-(3-phenylpropanoyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-6-(3-phenylpropanoyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-6-(3-phenylpropanoyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.910519
• LogD (pH = 7.4): 3.9813855
• Log P: 3.9823887
• 摩尔折射率: 140.4519 cm^3
• 极化性: 52.670403 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -6.35
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6