(1R,5S)-6-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 609004
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)13-4-2-6-15(8-13)26-11-16-9-17(23-27-16)18(25)24-10-12-3-1-5-14(24)7-12/h2,4,6,8-9,12,14H,1,3,5,7,10-11H2/t12-,14+/m1/s1
• InChIKey: IHFVBLAGJBKLIE-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6324272
• LogD (pH = 7.4): 3.6324272
• Log P: 3.6324272
• 摩尔折射率: 92.08 cm^3
• 极化性: 33.904392 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.43
• LOG S: -4.99
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4