1-[(4aR,8aR)-7-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 588593
• 分子式: C18H22F4N2O2
• 平均质量: 374.3730928
• 单一同位素质量: 374.16174083
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1c(C(F)(F)F)ccc(c1)F)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)C(F)(F)F
• InChI: InChI=1S/C18H22F4N2O2/c1-12(25)24-7-5-17(26)4-6-23(10-14(17)11-24)9-13-8-15(19)2-3-16(13)18(20,21)22/h2-3,8,14,26H,4-7,9-11H2,1H3/t14-,17-/m1/s1
• InChIKey: GITQGFAUWOBGIG-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[5-fluoro-2-(trifluoromethyl)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40328586
• LogD (pH = 7.4): 1.0899147
• Log P: 1.304821
• 摩尔折射率: 89.2834 cm^3
• 极化性: 33.355755 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3