2-(1H-indol-3-yl)-2-oxo-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}acetamide

• ChemBase编号: 80280
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N(C1C2(CC(C1(C)C)CC2)C)C(=O)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(=O)c1c[nH]c2c1cccc2)NC1C2(C)CCC(C1(C)C)C2
• InChI: InChI=1S/C20H24N2O2/c1-19(2)12-8-9-20(3,10-12)18(19)22-17(24)16(23)14-11-21-15-7-5-4-6-13(14)15/h4-7,11-12,18,21H,8-10H2,1-3H3,(H,22,24)
• InChIKey: STGUCNRVLTUQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-2-oxo-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-2-oxo-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}acetamide
• 别名: N1-(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide

登记号

• MDL号: MFCD07799966
• PubChem SID: 162067400
• PubChem CID: 2775975

理论计算性质

• Acid pKa: 12.221084
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6699252
• LogD (pH = 7.4): 3.669919
• Log P: 3.6699255
• 摩尔折射率: 92.9601 cm^3
• 极化性: 37.449844 Å^3
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true