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

• ChemBase编号: 595109
• 分子式: C18H18ClFN2O3
• 平均质量: 364.7985232
• 单一同位素质量: 364.09899835
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C18H18ClFN2O3/c19-15-7-12(20)4-5-17(15)24-10-14-8-16(21-25-14)18(23)22-9-11-2-1-3-13(22)6-11/h4-5,7-8,11,13H,1-3,6,9-10H2/t11-,13+/m1/s1
• InChIKey: GKUMAGPSEPWQJO-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-({5-[(2-chloro-4-fluorophenoxy)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): 3.5013254
• LogD (pH = 7.4): 3.5013254
• Log P: 3.5013254
• 摩尔折射率: 91.1275 cm^3
• 极化性: 34.391464 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: 3.11
• LOG S: -4.73
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4