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

• ChemBase ID: 849136
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cscc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)c1ccsc1
• InChI: InChI=1S/C18H21N3O3S/c1-11-16(12(2)24-19-11)9-21-15-4-3-13(18(21)23)7-20(8-15)17(22)14-5-6-25-10-14/h5-6,10,13,15H,3-4,7-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: KNQMKFGIVRWIGS-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2292572
• LogD (pH = 7.4): 1.2292994
• Log P: 1.2292999
• Molar Refractivity: 95.3761 cm^3
• Polarizability: 35.49769 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.75
• LOG S: -2.46
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3