N-(2-ethylphenyl)-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoacetamide

• ChemBase编号: 416531
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)C(=O)Nc2c(CC)cccc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C18H23N3O3/c1-3-12-6-4-5-7-15(12)19-17(23)18(24)21-13-8-9-14(21)11-20(2)16(22)10-13/h4-7,13-14H,3,8-11H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: YWRYDKWMNVZGGV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoacetamide
• IUPAC传统名: N-(2-ethylphenyl)-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoacetamide
• 别名: N-(2-ethylphenyl)-2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.320828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4781615
• LogD (pH = 7.4): 1.4781126
• Log P: 1.4781622
• 摩尔折射率: 91.2857 cm^3
• 极化性: 34.527996 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3