1-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 776361
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)C(=O)c2ccccc2)C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCC1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)C(=O)c1ccccc1)O)C1CCC1
• InChI: InChI=1S/C21H26N2O4/c24-18(15-5-2-1-3-6-15)20(26)23-12-10-21(27)9-11-22(13-17(21)14-23)19(25)16-7-4-8-16/h1-3,5-6,16-17,27H,4,7-14H2/t17-,21-/m0/s1
• InChIKey: XFDIXXRSALJZOH-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(4aS*,8aS*)-7-(cyclobutylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7248892
• LogD (pH = 7.4): 0.7248899
• Log P: 0.72488993
• 摩尔折射率: 100.3641 cm^3
• 极化性: 38.87402 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.37
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3