(1R,5R)-3-methanesulfonyl-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 550491
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H21N3O4S/c1-26(23,24)20-10-13-7-8-15(12-20)21(11-13)18(22)16-9-19-25-17(16)14-5-3-2-4-6-14/h2-6,9,13,15H,7-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: PVJJBOPLMBFUAI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(methylsulfonyl)-6-[(5-phenylisoxazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34214872
• LogD (pH = 7.4): 0.342149
• Log P: 0.34214902
• Molar Refractivity: 97.1292 cm^3
• Polarizability: 38.720074 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.11
• LOG S: -3.34
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2