(1S,4S)-5-(2-cyclopentylacetyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 764928
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)CC1CCCC1)C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H24N2O2S/c1-24-17-9-5-4-8-15(17)21-14-11-16(19(21)23)20(12-14)18(22)10-13-6-2-3-7-13/h4-5,8-9,13-14,16H,2-3,6-7,10-12H2,1H3/t14-,16-/m0/s1
• InChIKey: DJJMPGKHNWXXCT-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-(2-cyclopentylacetyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-(2-cyclopentylacetyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-(cyclopentylacetyl)-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144587
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6678002
• LogD (pH = 7.4): 2.6678004
• Log P: 2.6678004
• Molar Refractivity: 96.0152 cm^3
• Polarizability: 37.532978 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -3.62
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3