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

• ChemBase编号: 724447
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: c1(C(F)(F)F)c(cc(CN2C[C@H]3[C@@](CC2)(CCNC3)O)cc1)F
• Canonical SMILES: Fc1cc(ccc1C(F)(F)F)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C16H20F4N2O/c17-14-7-11(1-2-13(14)16(18,19)20)9-22-6-4-15(23)3-5-21-8-12(15)10-22/h1-2,7,12,21,23H,3-6,8-10H2/t12-,15-/m0/s1
• InChIKey: BZQLHMQJWPDIHE-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.92
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.6781833
• LogD (pH = 7.4): -0.7425061
• Log P: 1.6948788
• 摩尔折射率: 79.7175 cm^3
• 极化性: 29.920452 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
• Acid pKa: 14.391209
• 质子受体: 3