(1S,4S)-2-(2-fluorophenyl)-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 510902
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: N1(C(=O)[C@H]2N(Cc3nc4c(n3C)cccc4)C[C@@H]1C2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H19FN4O/c1-23-17-9-5-3-7-15(17)22-19(23)12-24-11-13-10-18(24)20(26)25(13)16-8-4-2-6-14(16)21/h2-9,13,18H,10-12H2,1H3/t13-,18-/m0/s1
• InChIKey: FUODXPGMHUIVLB-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-fluorophenyl)-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-fluorophenyl)-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-fluorophenyl)-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.331413
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2470136
• LogD (pH = 7.4): 2.4030325
• Log P: 2.4054296
• 摩尔折射率: 95.772 cm^3
• 极化性: 37.959587 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3