3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-(4-hydroxybutan-2-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 379149
• 分子式: C22H29F2N3O2
• 平均质量: 405.4813664
• 单一同位素质量: 405.22278362
• SMILES: c1(c(=O)n(c2c(c1)CN(CC2)C(CCO)C)CCN(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: OCCC(N1CCc2c(C1)cc(c(=O)n2CCN(C)C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C22H29F2N3O2/c1-15(7-11-28)26-8-6-21-16(14-26)12-19(18-5-4-17(23)13-20(18)24)22(29)27(21)10-9-25(2)3/h4-5,12-13,15,28H,6-11,14H2,1-3H3
• InChIKey: UOPJYNDYYSNDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-(4-hydroxybutan-2-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-(4-hydroxybutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-(3-hydroxy-1-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.924616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6921244
• LogD (pH = 7.4): -0.17459227
• Log P: 1.4041431
• 摩尔折射率: 113.1729 cm^3
• 极化性: 42.135036 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.47
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 6