(1R,5R)-3-methanesulfonyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 551576
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc(no3)c3ccc(cc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-3-6-16(7-4-14)19-9-18(25-20-19)13-21-10-15-5-8-17(21)12-22(11-15)26(2,23)24/h3-4,6-7,9,15,17H,5,8,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: PJAPKJNKPXAFOV-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.079542235
• LogD (pH = 7.4): 1.6278042
• Log P: 1.8848251
• Molar Refractivity: 101.4693 cm^3
• Polarizability: 40.97308 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -2.58
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3