N-(2-acetamidophenyl)-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetamide

• ChemBase编号: 342384
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)CC(=O)Nc1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(24)21-16-7-5-6-8-17(16)22-18(25)11-23-13-20(4)10-15(23)9-19(2,3)12-20/h5-8,15H,9-13H2,1-4H3,(H,21,24)(H,22,25)/t15-,20-/m1/s1
• InChIKey: NNBJVVHAXKOHTO-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.32235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.061021917
• LogD (pH = 7.4): 1.7128203
• Log P: 2.551374
• 摩尔折射率: 101.788 cm^3
• 极化性: 38.571564 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4