(1S,5R)-3-acetyl-N-(4-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 654030
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N1(C(=O)Nc2ccc(F)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H20FN3O2/c1-11(21)19-8-12-2-7-15(10-19)20(9-12)16(22)18-14-5-3-13(17)4-6-14/h3-6,12,15H,2,7-10H2,1H3,(H,18,22)/t12-,15+/m0/s1
• InChIKey: TWIFQBVCOMVURC-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-acetyl-N-(4-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-acetyl-N-(4-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-acetyl-N-(4-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.681095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1115646
• LogD (pH = 7.4): 1.1115645
• Log P: 1.1115648
• 摩尔折射率: 81.7502 cm^3
• 极化性: 30.541529 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1