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

• ChemBase编号: 478268
• 分子式: C26H22FN3O2S
• 平均质量: 459.5351832
• 单一同位素质量: 459.14167618
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cc1sccc1)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C26H22FN3O2S/c27-23-6-2-1-5-21(23)22-14-19-17-29(25(31)15-20-4-3-13-33-20)12-9-24(19)30(26(22)32)16-18-7-10-28-11-8-18/h1-8,10-11,13-14H,9,12,15-17H2
• InChIKey: DZFOMUYDPLNNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-[2-(thiophen-2-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-[2-(thiophen-2-yl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-1-(4-pyridinylmethyl)-6-(2-thienylacetyl)-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): 2.8278039
• LogD (pH = 7.4): 2.9356627
• Log P: 2.9372802
• 摩尔折射率: 127.6996 cm^3
• 极化性: 47.731716 Å^3
• 极化表面积: 53.51 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: 4.33
• LOG S: -5.26
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5