(1S,5R)-3-methyl-6-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 764943
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(c2oncc2)ccc1C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cc(ccc1C)c1ccno1
• InChI: InChI=1S/C18H23N3O3S/c1-13-3-5-15(17-7-8-19-24-17)9-18(13)25(22,23)21-11-14-4-6-16(21)12-20(2)10-14/h3,5,7-9,14,16H,4,6,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: TUDQWQSJXDIRNA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-methyl-6-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-methyl-6-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[5-(5-isoxazolyl)-2-methylphenyl]sulfonyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30159435
• LogD (pH = 7.4): 1.4064667
• Log P: 1.8890277
• Molar Refractivity: 97.3777 cm^3
• Polarizability: 39.103535 Å^3
• Polar Surface Area: 66.65 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: 2.49
• LOG S: -2.95
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2