(1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 592817
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1nc2c(OC)cccc2cc1)c1c(F)cccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C22H20FN3O2/c1-28-20-8-4-5-14-9-10-15(24-21(14)20)12-25-13-16-11-19(25)22(27)26(16)18-7-3-2-6-17(18)23/h2-10,16,19H,11-13H2,1H3/t16-,19-/m0/s1
• InChIKey: IJJHGPKGPYFZSL-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-fluorophenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-fluorophenyl)-5-[(8-methoxy-2-quinolinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.3329
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7976687
• LogD (pH = 7.4): 2.9022734
• Log P: 2.9037843
• 摩尔折射率: 102.5001 cm^3
• 极化性: 41.01766 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3