3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 340026
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1ccncc1)c1cc(C(=O)C)ccc1)CC=C(C)C
• Canonical SMILES: CC(=CCn1c2CCN(Cc2cc(c1=O)c1cccc(c1)C(=O)C)Cc1ccncc1)C
• InChI: InChI=1S/C27H29N3O2/c1-19(2)9-14-30-26-10-13-29(17-21-7-11-28-12-8-21)18-24(26)16-25(27(30)32)23-6-4-5-22(15-23)20(3)31/h4-9,11-12,15-16H,10,13-14,17-18H2,1-3H3
• InChIKey: SJRNAJCVCWFMSL-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-(3-methyl-2-buten-1-yl)-6-(4-pyridinylmethyl)-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): 1.6902046
• LogD (pH = 7.4): 2.6869686
• Log P: 2.7393563
• 摩尔折射率: 131.1212 cm^3
• 极化性: 49.176697 Å^3
• 极化表面积: 53.51 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: 3.61
• LOG S: -4.28
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6