(1S,6R)-N-(3-cyanophenyl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 479795
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H18N4O2/c1-19-10-14-6-5-13(8-15(19)21)20(14)16(22)18-12-4-2-3-11(7-12)9-17/h2-4,7,13-14H,5-6,8,10H2,1H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: XBFQKJXRSBVNMW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-(3-cyanophenyl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-(3-cyanophenyl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-(3-cyanophenyl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.006462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8900711
• LogD (pH = 7.4): 0.8900702
• Log P: 0.8900712
• 摩尔折射率: 82.4247 cm^3
• 极化性: 30.839376 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.26
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 1