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

• ChemBase编号: 592164
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n(nc3)C)C)C[C@@H]1C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H22N4OS/c1-12-13(9-19-20(12)2)10-21-11-14-8-16(21)18(23)22(14)15-6-4-5-7-17(15)24-3/h4-7,9,14,16H,8,10-11H2,1-3H3/t14-,16-/m0/s1
• InChIKey: XUXBCBKHJHCBBN-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.370756
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4814584
• LogD (pH = 7.4): 1.9252986
• Log P: 1.9352655
• 摩尔折射率: 109.2334 cm^3
• 极化性: 37.45189 Å^3
• 极化表面积: 41.37 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: 2.01
• LOG S: -2.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3