3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-(5-methylpyrazine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 692420
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1ncc(nc1)C)C2)c1cc(C(=O)C)ccc1)CC=C(C)C
• Canonical SMILES: CC(=CCn1c2CCN(Cc2cc(c1=O)c1cccc(c1)C(=O)C)C(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C27H28N4O3/c1-17(2)8-11-31-25-9-10-30(27(34)24-15-28-18(3)14-29-24)16-22(25)13-23(26(31)33)21-7-5-6-20(12-21)19(4)32/h5-8,12-15H,9-11,16H2,1-4H3
• InChIKey: MJHFLRQXFNOJSM-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-(5-methylpyrazine-2-carbonyl)-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-(5-methylpyrazine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-(3-methyl-2-buten-1-yl)-6-[(5-methyl-2-pyrazinyl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.994614
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3954985
• LogD (pH = 7.4): 1.3955
• Log P: 1.3955
• 摩尔折射率: 133.5129 cm^3
• 极化性: 49.503662 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.54
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 5