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

• ChemBase编号: 417530
• 分子式: C21H27F3N2O2
• 平均质量: 396.4464896
• 单一同位素质量: 396.20246277
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)C(F)(F)F)O)C1CCC1
• InChI: InChI=1S/C21H27F3N2O2/c22-21(23,24)17-6-4-15(5-7-17)12-25-10-8-20(28)9-11-26(14-18(20)13-25)19(27)16-2-1-3-16/h4-7,16,18,28H,1-3,8-14H2/t18-,20-/m1/s1
• InChIKey: GIHIBHZHTGNMNA-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[4-(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): -0.3837644
• LogD (pH = 7.4): 1.3836815
• Log P: 2.386484
• 摩尔折射率: 101.0672 cm^3
• 极化性: 38.314598 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4