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

• ChemBase编号: 630726
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27NO4/c1-22-9-10-24-13-19(21)20-16-5-6-17(20)12-15(11-16)14-3-7-18(23-2)8-4-14/h3-4,7-8,15-17H,5-6,9-13H2,1-2H3/t15-,16+,17-
• InChIKey: HQKFVUGMCYPMDN-BJWYYQGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.756546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8348163
• LogD (pH = 7.4): 1.8348163
• Log P: 1.8348163
• 摩尔折射率: 91.8864 cm^3
• 极化性: 36.085236 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.67
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7