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

• ChemBase编号: 660086
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: n1c(c(oc1c1sccc1)C)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: Cc1oc(nc1CN1C[C@H]2C[C@@H]1CCC2)c1cccs1
• InChI: InChI=1S/C16H20N2OS/c1-11-14(17-16(19-11)15-6-3-7-20-15)10-18-9-12-4-2-5-13(18)8-12/h3,6-7,12-13H,2,4-5,8-10H2,1H3/t12-,13+/m1/s1
• InChIKey: AWHIDXKJVJUAES-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[5-methyl-2-(2-thienyl)-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): 0.3545756
• LogD (pH = 7.4): 2.1139822
• Log P: 3.1856272
• 摩尔折射率: 91.0823 cm^3
• 极化性: 31.819185 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.81
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3