(4aS,8aS)-2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 605067
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: C(c1cc(CN2C[C@H]3[C@@](CC2)(CCNC3)O)cc(c1)F)(F)(F)F
• Canonical SMILES: Fc1cc(CN2CC[C@@]3([C@H](C2)CNCC3)O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c17-14-6-11(5-12(7-14)16(18,19)20)9-22-4-2-15(23)1-3-21-8-13(15)10-22/h5-7,13,21,23H,1-4,8-10H2/t13-,15-/m0/s1
• InChIKey: JBBHQVRDDNHYRF-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[3-fluoro-5-(trifluoromethyl)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.391208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0420082
• LogD (pH = 7.4): -0.6787844
• Log P: 1.6948788
• 摩尔折射率: 79.7175 cm^3
• 极化性: 29.920818 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 1.35
• LOG S: -1.77
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3