(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 353802
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)C
• Canonical SMILES: Cc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28FN3O/c1-14-8-17(5-7-21(14)22)10-25-11-18-4-6-19(25)12-24(9-18)13-20-15(2)23-26-16(20)3/h5,7-8,18-19H,4,6,9-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: BBYMLBQUHBTNNF-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(4-fluoro-3-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22357814
• LogD (pH = 7.4): 1.8798158
• Log P: 3.4079216
• Molar Refractivity: 103.5256 cm^3
• Polarizability: 39.010586 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -3.24
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4