(1S,6R)-9-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 850357
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CSc1n(ccn1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CSc1nccn1C
• InChI: InChI=1S/C13H18N4O2S/c1-16-5-4-14-13(16)20-8-12(19)17-9-2-3-10(17)7-15-11(18)6-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,15,18)/t9-,10+/m1/s1
• InChIKey: USNDMJPHLULILA-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{2-[(1-methylimidazol-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47562194
• LogD (pH = 7.4): -0.31899983
• Log P: -0.3164859
• Molar Refractivity: 76.4048 cm^3
• Polarizability: 29.560999 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.01
• LOG S: -2.65
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3