(1S,4S)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 344215
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H17FN2O3/c18-12-2-1-3-14(7-12)22-10-16-19-15(9-23-16)17(21)20-8-11-4-5-13(20)6-11/h1-3,7,9,11,13H,4-6,8,10H2/t11-,13-/m0/s1
• InChIKey: XLIPUDROSFUEMV-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1832232
• LogD (pH = 7.4): 2.1832232
• Log P: 2.1832232
• 摩尔折射率: 80.4386 cm^3
• 极化性: 30.601952 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: 1.6
• LOG S: -2.87
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4