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

• ChemBase编号: 739643
• 分子式: C29H24FN3O4
• 平均质量: 497.5169632
• 单一同位素质量: 497.17508448
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cc1cc3c(OCO3)cc1)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H24FN3O4/c30-24-4-2-1-3-22(24)23-15-21-17-32(28(34)14-20-5-6-26-27(13-20)37-18-36-26)12-9-25(21)33(29(23)35)16-19-7-10-31-11-8-19/h1-8,10-11,13,15H,9,12,14,16-18H2
• InChIKey: SPLYQCBEIRNFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(1,3-benzodioxol-5-ylacetyl)-3-(2-fluorophenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5381558
• LogD (pH = 7.4): 2.6460147
• Log P: 2.6476321
• 摩尔折射率: 136.5766 cm^3
• 极化性: 51.548702 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.6
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5