1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 748471
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C20H24N2O3/c1-13-9-19(25-21-13)12-20(23)22-16-5-6-17(22)11-15(10-16)14-3-7-18(24-2)8-4-14/h3-4,7-9,15-17H,5-6,10-12H2,1-2H3/t15-,16+,17-
• InChIKey: RZMRTQWMOFMXRQ-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[(3-methyl-5-isoxazolyl)acetyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.306165
• LogD (pH = 7.4): 2.3061697
• Log P: 2.3061697
• 摩尔折射率: 95.0224 cm^3
• 极化性: 36.5117 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4