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

• ChemBase编号: 423183
• 分子式: C27H22F3N3O
• 平均质量: 461.4782896
• 单一同位素质量: 461.171497
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1c(F)cccc1F)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccncc1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H22F3N3O/c28-23-5-2-1-4-20(23)21-14-19-16-32(17-22-24(29)6-3-7-25(22)30)13-10-26(19)33(27(21)34)15-18-8-11-31-12-9-18/h1-9,11-12,14H,10,13,15-17H2
• InChIKey: NZDGBZHNHTZOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(2,6-difluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.202518
• LogD (pH = 7.4): 3.9520252
• Log P: 3.9730415
• 摩尔折射率: 126.862 cm^3
• 极化性: 46.874786 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5