3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 517374
• 分子式: C31H32N4O2
• 平均质量: 492.61138
• 单一同位素质量: 492.25252628
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1n(ccc1)c1cnccc1)c1cc(C(=O)C)ccc1)CC=C(C)C
• Canonical SMILES: CC(=CCn1c2CCN(Cc2cc(c1=O)c1cccc(c1)C(=O)C)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C31H32N4O2/c1-22(2)11-16-35-30-12-15-33(21-28-10-6-14-34(28)27-9-5-13-32-19-27)20-26(30)18-29(31(35)37)25-8-4-7-24(17-25)23(3)36/h4-11,13-14,17-19H,12,15-16,20-21H2,1-3H3
• InChIKey: UYAMECMKQXZYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-(3-methyl-2-buten-1-yl)-6-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.994616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.37166
• LogD (pH = 7.4): 3.5541468
• Log P: 3.620876
• 摩尔折射率: 160.7511 cm^3
• 极化性: 57.180733 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.88
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 7