2-(3-{[1-ethyl-3-(3-fluoro-4-methylphenyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 588489
• 分子式: C28H29FN4O2
• 平均质量: 472.5538632
• 单一同位素质量: 472.22745441
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)C)F)CC)CCN(C2)Cc1cn(c2c1cccc2)CC(=O)N
• Canonical SMILES: CCn1c2CCN(Cc2cc(c1=O)c1ccc(c(c1)F)C)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C28H29FN4O2/c1-3-33-25-10-11-31(15-21-16-32(17-27(30)34)26-7-5-4-6-22(21)26)14-20(25)12-23(28(33)35)19-9-8-18(2)24(29)13-19/h4-9,12-13,16H,3,10-11,14-15,17H2,1-2H3,(H2,30,34)
• InChIKey: SGSLLLPXDZDERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[1-ethyl-3-(3-fluoro-4-methylphenyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[1-ethyl-3-(3-fluoro-4-methylphenyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[1-ethyl-3-(3-fluoro-4-methylphenyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.223633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48277292
• LogD (pH = 7.4): 2.2548802
• Log P: 3.0445452
• 摩尔折射率: 137.6533 cm^3
• 极化性: 52.546616 Å^3
• 极化表面积: 71.57 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: 1
• Log P: 4.2
• LOG S: -4.69
• 极化表面积: 73.26 Å^2
• 可自由旋转的化学键: 5