(1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 698730
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H24FN3O2/c1-13-19(14(2)26-22-13)20(25)24-11-16-5-8-18(24)12-23(10-16)9-15-3-6-17(21)7-4-15/h3-4,6-7,16,18H,5,8-12H2,1-2H3/t16-,18+/m0/s1
• InChIKey: WNKQLMHZZCMJBI-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1942773
• LogD (pH = 7.4): 1.8576723
• Log P: 2.251096
• Molar Refractivity: 98.8135 cm^3
• Polarizability: 36.75755 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.05
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3