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

• ChemBase编号: 534367
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c1-20(2)9-15-10-21(3,12-20)13-27(15)19(28)18-8-17(30-26-18)11-29-16-6-4-5-14(7-16)22(23,24)25/h4-8,15H,9-13H2,1-3H3/t15-,21-/m1/s1
• InChIKey: ASXXKFVXEFDBFO-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-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): 4.597494
• LogD (pH = 7.4): 4.597494
• Log P: 4.597494
• 摩尔折射率: 105.5018 cm^3
• 极化性: 39.3503 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: 4.98
• LOG S: -6.27
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4