(1S,6R)-N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 446286
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C16H20FN3O2/c17-12-3-1-11(2-4-12)7-8-18-16(22)20-13-5-6-14(20)10-19-15(21)9-13/h1-4,13-14H,5-10H2,(H,18,22)(H,19,21)/t13-,14+/m1/s1
• InChIKey: WFSOZDAFGUUHIY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.073463
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9485666
• LogD (pH = 7.4): 0.9485667
• Log P: 0.94856673
• 摩尔折射率: 79.832 cm^3
• 极化性: 30.552872 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.77
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3