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

• ChemBase编号: 826140
• 分子式: C27H24FN3O3S
• 平均质量: 489.5611632
• 单一同位素质量: 489.15224086
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1sc(cc1)COC)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F
• InChI: InChI=1S/C27H24FN3O3S/c1-34-17-20-6-7-25(35-20)27(33)30-13-10-24-19(16-30)14-22(21-4-2-3-5-23(21)28)26(32)31(24)15-18-8-11-29-12-9-18/h2-9,11-12,14H,10,13,15-17H2,1H3
• InChIKey: WRAAVILTMMOXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-6-{[5-(methoxymethyl)-2-thienyl]carbonyl}-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8558547
• LogD (pH = 7.4): 2.9637134
• Log P: 2.9653308
• 摩尔折射率: 134.9994 cm^3
• 极化性: 50.08568 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.39
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5