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

• ChemBase ID: 835507
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H28FN3O/c1-16-22(17(2)27-24-16)15-25-12-19-7-10-21(14-25)26(13-19)11-3-4-18-5-8-20(23)9-6-18/h3-6,8-9,19,21H,7,10-15H2,1-2H3/b4-3+/t19-,21+/m0/s1
• InChIKey: PRFFTUAFGDHOBB-AWJROHARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20079352
• LogD (pH = 7.4): 1.8459622
• Log P: 3.504416
• Molar Refractivity: 108.803 cm^3
• Polarizability: 40.759697 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -3.51
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5