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

• ChemBase ID: 827330
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3noc(c3)CCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H22N4O3S/c1-2-3-15-6-16(20-25-15)18(24)21-7-12-4-5-14(9-21)22(17(12)23)8-13-10-26-11-19-13/h6,10-12,14H,2-5,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: MTZWEVFAQQPPNX-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-propyl-1,2-oxazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-propyl-1,2-oxazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-propylisoxazol-3-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): 1.4105504
• LogD (pH = 7.4): 1.4106921
• Log P: 1.4106939
• Molar Refractivity: 97.118 cm^3
• Polarizability: 36.569263 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.54
• LOG S: -2.78
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5