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

• ChemBase ID: 832559
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)OC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H19N3O4S/c1-23-15-5-4-14(24-15)17(22)19-6-11-2-3-13(8-19)20(16(11)21)7-12-9-25-10-18-12/h4-5,9-11,13H,2-3,6-8H2,1H3/t11-,13+/m0/s1
• InChIKey: IHNCTBWPDNUHBU-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4853686
• LogD (pH = 7.4): 0.48551035
• Log P: 0.48551217
• Molar Refractivity: 89.8807 cm^3
• Polarizability: 34.551422 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -2.48
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4