(1S,6R)-9-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 459721
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: n1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc1c1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H23N3O2S/c1-12-17(11-22-14-5-6-15(22)10-20-18(23)9-14)21-19(24-12)13-3-7-16(25-2)8-4-13/h3-4,7-8,14-15H,5-6,9-11H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: FATZLAIFIZARJC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23110668
• LogD (pH = 7.4): 1.5371175
• Log P: 2.2760906
• Molar Refractivity: 110.2134 cm^3
• Polarizability: 39.23815 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.49
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4