(1S,5R)-3-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 650022
• Molecular Formular: C15H18N4O4S2
• Molecular Mass: 382.45782
• Monoisotopic Mass: 382.07694708
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C15H18N4O4S2/c1-10-14(4-17-23-10)25(21,22)18-5-11-2-3-13(7-18)19(15(11)20)6-12-8-24-9-16-12/h4,8-9,11,13H,2-3,5-7H2,1H3/t11-,13+/m0/s1
• InChIKey: CKGHMDCOYNFSBP-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-methyl-1,2-oxazol-4-ylsulfonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-methylisoxazol-4-yl)sulfonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18700066
• LogD (pH = 7.4): -0.18685883
• Log P: -0.18685703
• Molar Refractivity: 91.4445 cm^3
• Polarizability: 35.43214 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.42
• LOG S: -2.94
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3