N-(2-ethoxyphenyl)-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamide

• ChemBase编号: 652213
• 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)CCC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H26N2O3/c1-2-23-17-6-4-3-5-16(17)19-18(22)9-10-20-13-7-8-14(20)12-15(21)11-13/h3-6,13-15,21H,2,7-12H2,1H3,(H,19,22)/t13-,14+,15+
• InChIKey: FVZXRTCPNANNCF-FICVDOATSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9525068
• LogD (pH = 7.4): -0.5419965
• Log P: 1.3819953
• 摩尔折射率: 90.8669 cm^3
• 极化性: 34.990227 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: 0.94
• LOG S: -2.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6