(1S,6R)-9-[3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 724833
• Molecular Formular: C17H19N3O3S2
• Molecular Mass: 377.48106
• Monoisotopic Mass: 377.08678348
• SMILES: S(=O)(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1cc(c2nc(sc2)C)ccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)S(=O)(=O)c1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C17H19N3O3S2/c1-11-19-16(10-24-11)12-3-2-4-15(7-12)25(22,23)20-13-5-6-14(20)9-18-17(21)8-13/h2-4,7,10,13-14H,5-6,8-9H2,1H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: MOKKJBYVLZSZAC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.633619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3266335
• LogD (pH = 7.4): 1.327092
• Log P: 1.3270981
• Molar Refractivity: 94.8379 cm^3
• Polarizability: 38.749496 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.65
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2