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

• ChemBase编号: 826761
• 分子式: C23H29F2N3O2
• 平均质量: 417.4920664
• 单一同位素质量: 417.22278362
• SMILES: c1(c(=O)n(c2c(c1)CN(CC2)C1CCOCC1)CCN(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(CCn1c2CCN(Cc2cc(c1=O)c1ccc(cc1F)F)C1CCOCC1)C
• InChI: InChI=1S/C23H29F2N3O2/c1-26(2)9-10-28-22-5-8-27(18-6-11-30-12-7-18)15-16(22)13-20(23(28)29)19-4-3-17(24)14-21(19)25/h3-4,13-14,18H,5-12,15H2,1-2H3
• InChIKey: UMSMQPHONVCURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-(oxan-4-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-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-(tetrahydro-2H-pyran-4-yl)-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): -3.8794115
• LogD (pH = 7.4): -0.3374899
• Log P: 1.5788964
• 摩尔折射率: 116.0719 cm^3
• 极化性: 43.321354 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.21
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4