3-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 629708
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c1(nc(no1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H18N6O3S/c16-13(22)14-18-12(19-24-14)6-20-3-9-1-2-11(5-20)21(15(9)23)4-10-7-25-8-17-10/h7-9,11H,1-6H2,(H2,16,22)/t9-,11+/m0/s1
• InChIKey: WLBROKZSPDJTME-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 33.709343 Å^3
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.143172
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7614981
• LogD (pH = 7.4): -0.4287643
• Log P: -0.4222884
• Molar Refractivity: 90.1266 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: -0.91
• LOG S: -2.38