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

• ChemBase ID: 351686
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3cc(cc(c3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1cc(cc(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25F2N3O/c1-13-20(14(2)26-23-13)12-24-8-15-3-4-19(11-24)25(9-15)10-16-5-17(21)7-18(22)6-16/h5-7,15,19H,3-4,8-12H2,1-2H3/t15-,19+/m0/s1
• InChIKey: OOWCATBICCPXRJ-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.06938835
• LogD (pH = 7.4): 1.6284685
• Log P: 3.0372021
• Molar Refractivity: 98.7008 cm^3
• Polarizability: 36.939426 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: 2.49
• LOG S: -2.95
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4