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

• ChemBase ID: 678289
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: N1(C(=O)[C@@H]2CN(S(=O)(=O)CCC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H25N3O4S/c1-4-7-24(21,22)18-8-13-5-6-14(9-18)19(16(13)20)10-15-11(2)17-23-12(15)3/h13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: AOGKMUWKNXFCOR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(propane-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(propane-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(propylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12119931
• LogD (pH = 7.4): 0.121241406
• Log P: 0.12124194
• Molar Refractivity: 90.5972 cm^3
• Polarizability: 35.255974 Å^3
• Polar Surface Area: 83.72 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: 1.09
• LOG S: -2.72
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4