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

• ChemBase编号: 685177
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: N1(C(=O)[C@H]2N(Cc3nc4c(nc3C)cccc4)C[C@@H]1C2)c1c(F)cccc1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C21H19FN4O/c1-13-18(24-17-8-4-3-7-16(17)23-13)12-25-11-14-10-20(25)21(27)26(14)19-9-5-2-6-15(19)22/h2-9,14,20H,10-12H2,1H3/t14-,20-/m0/s1
• InChIKey: ZXIZVZSAZYKFMY-XOBRGWDASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.332867
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.240787
• LogD (pH = 7.4): 2.3592632
• Log P: 2.3610036
• 摩尔折射率: 98.0995 cm^3
• 极化性: 39.37218 Å^3
• 极化表面积: 49.33 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: 3.55
• LOG S: -2.7
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3