1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-1-yl]-2-(2,4,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 488464
• 分子式: C25H27F3N2O
• 平均质量: 428.4898896
• 单一同位素质量: 428.20754815
• SMILES: N1(C(=O)Cc2c(cc(cc2F)F)F)[C@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)CCC1
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CC(=O)N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H27F3N2O/c26-20-14-22(27)21(23(28)15-20)16-25(31)30-12-5-9-19-17-29(13-10-24(19)30)11-4-8-18-6-2-1-3-7-18/h1-4,6-8,14-15,19,24H,5,9-13,16-17H2/b8-4+/t19-,24-/m1/s1
• InChIKey: RPDHNAAAWOYQGY-LVPYQSIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-1-yl]-2-(2,4,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
• 别名: (4aR*,8aR*)-6-[(2E)-3-phenyl-2-propen-1-yl]-1-[(2,4,6-trifluorophenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5324421
• LogD (pH = 7.4): 3.2621713
• Log P: 4.4910636
• 摩尔折射率: 117.2985 cm^3
• 极化性: 43.957573 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5