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

• ChemBase编号: 537147
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1nc2c(OC)cccc2cc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H23N3O2S/c1-28-20-8-5-6-15-10-11-16(24-22(15)20)13-25-14-17-12-19(25)23(27)26(17)18-7-3-4-9-21(18)29-2/h3-11,17,19H,12-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: OMQYIDVYBZIGSZ-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.369123
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2529044
• LogD (pH = 7.4): 3.3872867
• Log P: 3.3892994
• 摩尔折射率: 115.0426 cm^3
• 极化性: 46.27882 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -2.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3