2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 845683
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H26N2O3/c1-23-17-6-2-13(3-7-17)8-9-19-18(22)12-20-14-4-5-15(20)11-16(21)10-14/h2-3,6-7,14-16,21H,4-5,8-12H2,1H3,(H,19,22)/t14-,15+,16+
• InChIKey: BGFGXRHYDIYPOP-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.000573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6360896
• LogD (pH = 7.4): 0.121908605
• Log P: 0.78374046
• 摩尔折射率: 89.2281 cm^3
• 极化性: 34.99944 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.29
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6