(1R,5S)-6-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 531945
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(nc(c(o1)C)CN1[C@@H]2C[C@H](C1)CCC2)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1C[C@H]2C[C@@H]1CCC2)c1cocc1
• InChI: InChI=1S/C16H20N2O2/c1-11-15(17-16(20-11)13-5-6-19-10-13)9-18-8-12-3-2-4-14(18)7-12/h5-6,10,12,14H,2-4,7-9H2,1H3/t12-,14+/m1/s1
• InChIKey: XOWPHZCWVOPGJJ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.46601784
• LogD (pH = 7.4): 1.2437031
• Log P: 2.5487247
• 摩尔折射率: 86.7058 cm^3
• 极化性: 30.020054 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -1.84
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3