(1R,3S,5S)-8-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 761806
• 分子式: C19H19F3N2O4
• 平均质量: 396.3603696
• 单一同位素质量: 396.12969176
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O4/c20-19(21,22)11-2-1-3-15(6-11)27-10-17-23-16(9-28-17)18(26)24-12-4-5-13(24)8-14(25)7-12/h1-3,6,9,12-14,25H,4-5,7-8,10H2/t12-,13+,14+
• InChIKey: DLZFPBHFUSAQHP-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9601879
• LogD (pH = 7.4): 1.9601879
• Log P: 1.9601879
• 摩尔折射率: 92.2494 cm^3
• 极化性: 34.60271 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.66
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4