1-[(4aR,8aR)-7-[1-(2-fluorophenyl)piperidin-4-yl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 514036
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)C1CCN(c2c(F)cccc2)CC1)O
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C1CCN(CC1)c1ccccc1F)O
• InChI: InChI=1S/C21H30FN3O2/c1-16(26)24-12-8-21(27)9-13-25(15-17(21)14-24)18-6-10-23(11-7-18)20-5-3-2-4-19(20)22/h2-5,17-18,27H,6-15H2,1H3/t17-,21-/m0/s1
• InChIKey: WSGKDXHOTGJNJF-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[1-(2-fluorophenyl)piperidin-4-yl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[1-(2-fluorophenyl)piperidin-4-yl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[1-(2-fluorophenyl)piperidin-4-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6343071
• LogD (pH = 7.4): -1.0984095
• Log P: 0.6204258
• 摩尔折射率: 104.6467 cm^3
• 极化性: 39.93062 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.29
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2