(4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 366823
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1([C@H]2[C@H](CN(c3ncccc3F)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)c1ncccc1F
• InChI: InChI=1S/C21H24FN3O/c22-18-7-4-12-23-21(18)24-13-11-19-17(15-24)8-9-20(26)25(19)14-10-16-5-2-1-3-6-16/h1-7,12,17,19H,8-11,13-15H2/t17-,19+/m0/s1
• InChIKey: ULKKQGDYOYERFA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-fluoropyridin-2-yl)-1-(2-phenylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.122187
• LogD (pH = 7.4): 3.138958
• Log P: 3.1391764
• 摩尔折射率: 100.5896 cm^3
• 极化性: 37.985184 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.7
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4