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

• ChemBase编号: 564679
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CC(=O)Nc2c(OCC)cccc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H24N2O4/c1-2-24-16-6-4-3-5-15(16)19-17(22)11-18(23)20-12-7-8-13(20)10-14(21)9-12/h3-6,12-14,21H,2,7-11H2,1H3,(H,19,22)/t12-,13+,14+
• InChIKey: DOBUCTFXAWABKF-WDNDVIMCSA-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]-3-oxopropanamide
• IUPAC传统名: N-(2-ethoxyphenyl)-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanamide
• 别名: N-(2-ethoxyphenyl)-3-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 12.157231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78612196
• LogD (pH = 7.4): 0.7861148
• Log P: 0.786122
• 摩尔折射率: 90.6982 cm^3
• 极化性: 34.700375 Å^3
• 极化表面积: 78.87 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: -0.2
• LOG S: -2.76
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5