(1S,5R)-3-[2-(ethanesulfonyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 556769
• Molecular Formular: C15H21N3O4S2
• Molecular Mass: 371.47494
• Monoisotopic Mass: 371.09734817
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CS(=O)(=O)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCS(=O)(=O)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H21N3O4S2/c1-2-24(21,22)9-14(19)17-5-11-3-4-13(7-17)18(15(11)20)6-12-8-23-10-16-12/h8,10-11,13H,2-7,9H2,1H3/t11-,13+/m0/s1
• InChIKey: GCCDHIQZPSRROI-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(ethanesulfonyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(ethanesulfonyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(ethylsulfonyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.52616
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.99515826
• LogD (pH = 7.4): -1.0258874
• Log P: -0.99460655
• Molar Refractivity: 89.4933 cm^3
• Polarizability: 35.49444 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.04
• LOG S: -3.38
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5