3-benzyl-1-[(4-fluorophenyl)methyl]-6-[3-(methylsulfanyl)propyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 477232
• 分子式: C26H29FN2OS
• 平均质量: 436.5846632
• 单一同位素质量: 436.19846278
• SMILES: n1(c2c(cc(c1=O)Cc1ccccc1)CN(CC2)CCCSC)Cc1ccc(F)cc1
• Canonical SMILES: CSCCCN1CCc2c(C1)cc(c(=O)n2Cc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C26H29FN2OS/c1-31-15-5-13-28-14-12-25-23(19-28)17-22(16-20-6-3-2-4-7-20)26(30)29(25)18-21-8-10-24(27)11-9-21/h2-4,6-11,17H,5,12-16,18-19H2,1H3
• InChIKey: ICSVWEIRKNLWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-[(4-fluorophenyl)methyl]-6-[3-(methylsulfanyl)propyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-benzyl-1-[(4-fluorophenyl)methyl]-6-[3-(methylsulfanyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-benzyl-1-(4-fluorobenzyl)-6-[3-(methylthio)propyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7527694
• LogD (pH = 7.4): 3.5228095
• Log P: 4.494909
• 摩尔折射率: 130.4118 cm^3
• 极化性: 49.212772 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.82
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 7