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

• ChemBase编号: 581938
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C17H24N2O3/c1-22-16-5-3-2-4-12(16)10-18-17(21)11-19-13-6-7-14(19)9-15(20)8-13/h2-5,13-15,20H,6-11H2,1H3,(H,18,21)/t13-,14+,15+
• InChIKey: SCPYPZQQSCTESW-FICVDOATSA-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-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.917168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7314873
• LogD (pH = 7.4): -0.013389157
• Log P: 0.49507928
• 摩尔折射率: 84.4731 cm^3
• 极化性: 33.157887 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.0
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5