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

• ChemBase编号: 524835
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cc(C(F)(F)F)ccc1C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc(ccc1C)C(F)(F)F)O
• InChI: InChI=1S/C20H27F3N2O3/c1-14-3-4-16(20(21,22)23)9-15(14)10-24-7-5-19(27)6-8-25(12-17(19)11-24)18(26)13-28-2/h3-4,9,17,27H,5-8,10-13H2,1-2H3/t17-,19-/m1/s1
• InChIKey: OGLVRAXIJFGHFL-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82927465
• LogD (pH = 7.4): 0.9132635
• Log P: 1.501419
• 摩尔折射率: 100.5616 cm^3
• 极化性: 37.874607 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5