1-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 360795
• 分子式: C24H25FN2O3
• 平均质量: 408.4653032
• 单一同位素质量: 408.18492089
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@@H]2[C@@H](CN(C(=O)Cc3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)C(=O)c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C24H25FN2O3/c25-20-11-5-4-9-18(20)15-22(28)26-14-12-21-19(16-26)10-6-13-27(21)24(30)23(29)17-7-2-1-3-8-17/h1-5,7-9,11,19,21H,6,10,12-16H2/t19-,21+/m1/s1
• InChIKey: LTPRCFGQEJIXFQ-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(4aR*,8aS*)-6-[(2-fluorophenyl)acetyl]octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8119984
• LogD (pH = 7.4): 2.8119986
• Log P: 2.8119986
• 摩尔折射率: 111.8177 cm^3
• 极化性: 42.69571 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4