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

• ChemBase编号: 518121
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1cc(CN2C[C@H]3[C@@](CC2)(CCNC3)O)c(cc1)C)(F)(F)F
• Canonical SMILES: Cc1ccc(cc1CN1CC[C@@]2([C@H](C1)CNCC2)O)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-12-2-3-14(17(18,19)20)8-13(12)10-22-7-5-16(23)4-6-21-9-15(16)11-22/h2-3,8,15,21,23H,4-7,9-11H2,1H3/t15-,16-/m0/s1
• InChIKey: DJOKAZVZWVOJKX-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3813894
• LogD (pH = 7.4): -0.3860765
• Log P: 2.0655982
• 摩尔折射率: 84.5423 cm^3
• 极化性: 31.881731 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: 1.92
• LOG S: -2.23
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3