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

• ChemBase ID: 846867
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H22N4O3S/c1-3-15-16(11(2)25-20-15)18(24)21-6-12-4-5-14(8-21)22(17(12)23)7-13-9-26-10-19-13/h9-10,12,14H,3-8H2,1-2H3/t12-,14+/m0/s1
• InChIKey: DQNXAHYBXKNJLS-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-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): 0.889508
• LogD (pH = 7.4): 0.8896566
• Log P: 0.8896585
• Molar Refractivity: 97.5834 cm^3
• Polarizability: 36.490532 Å^3
• Polar Surface Area: 79.54 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: -0.61
• LOG S: -2.72
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4