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

• ChemBase ID: 321715
• Molecular Formular: C21H27F2N3O
• Molecular Mass: 375.4553864
• Monoisotopic Mass: 375.21221894
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(c(c(cc3)C)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1c(C)ccc(c1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27F2N3O/c1-13-4-6-17(21(23)20(13)22)10-26-9-16-5-7-18(26)11-25(8-16)12-19-14(2)24-27-15(19)3/h4,6,16,18H,5,7-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: WZANNAUSSJVGRB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,3-difluoro-4-methylbenzyl)-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): 0.4895074
• LogD (pH = 7.4): 2.2035444
• Log P: 3.5506237
• Molar Refractivity: 103.742 cm^3
• Polarizability: 38.697784 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: 2.82
• LOG S: -3.34
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4