1-[(4aR,8aS)-6-(2-phenylethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethan-1-one

• ChemBase编号: 504705
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1)C(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H32N2O3/c1-20(29)22-9-11-24(12-10-22)31-19-26(30)28-15-5-8-23-18-27(17-14-25(23)28)16-13-21-6-3-2-4-7-21/h2-4,6-7,9-12,23,25H,5,8,13-19H2,1H3/t23-,25+/m1/s1
• InChIKey: HABVNGWJOWCDQF-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(2-phenylethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(2-phenylethyl)-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone
• 别名: 1-(4-{2-oxo-2-[(4aR*,8aS*)-6-(2-phenylethyl)octahydro-1,6-naphthyridin-1(2H)-yl]ethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.084862
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36644027
• LogD (pH = 7.4): 1.0146718
• Log P: 2.9819148
• 摩尔折射率: 122.7287 cm^3
• 极化性: 47.636303 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7