(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 ID: 592164
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (1S,4S)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.370756
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4814584
• LogD (pH = 7.4): 1.9252986
• Log P: 1.9352655
• Molar Refractivity: 109.2334 cm^3
• Polarizability: 37.45189 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -2.31
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3