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

• ChemBase编号: 729669
• 分子式: C20H27F3N2O
• 平均质量: 368.4363896
• 单一同位素质量: 368.20754815
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C20H27F3N2O/c21-20(22,23)11-8-19(26)25-12-4-7-17-15-24(14-10-18(17)25)13-9-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t17-,18+/m1/s1
• InChIKey: CVHLNIIFPMNEES-MSOLQXFVSA-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]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(2-phenylethyl)-octahydro-1,6-naphthyridin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: (4aR*,8aS*)-6-(2-phenylethyl)-1-(4,4,4-trifluorobutanoyl)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): -0.105726115
• LogD (pH = 7.4): 1.2753859
• Log P: 3.2426298
• 摩尔折射率: 96.375 cm^3
• 极化性: 36.472076 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5