(1S,5R)-6-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 426551
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C21H25FN2O3/c1-20(2)8-15-9-21(3,12-20)13-24(15)19(25)17-10-27-18(23-17)11-26-16-6-4-5-14(22)7-16/h4-7,10,15H,8-9,11-13H2,1-3H3/t15-,21-/m1/s1
• InChIKey: VGHSLISKRSXGMR-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3,3-trimethyl-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): 3.592859
• LogD (pH = 7.4): 3.592859
• Log P: 3.592859
• 摩尔折射率: 98.4614 cm^3
• 极化性: 37.919952 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.57
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4