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

• ChemBase ID: 411269
• Molecular Formular: C22H21FN4OS
• Molecular Mass: 408.4917432
• Monoisotopic Mass: 408.14201053
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n[nH]c3)c3ccc(cc3)F)C[C@@H]1C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4OS/c1-29-20-5-3-2-4-18(20)27-17-10-19(22(27)28)26(13-17)12-15-11-24-25-21(15)14-6-8-16(23)9-7-14/h2-9,11,17,19H,10,12-13H2,1H3,(H,24,25)/t17-,19-/m0/s1
• InChIKey: ZBKVTOSRTDDLNF-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1189506
• LogD (pH = 7.4): 3.7681959
• Log P: 3.7878058
• Molar Refractivity: 113.8483 cm^3
• Polarizability: 44.523476 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -4.0
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4