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

• ChemBase ID: 660587
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)[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)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H25FN2O2/c1-15-10-18(5-9-21(15)26)22(27)25-13-17-4-8-20(25)14-24(12-17)11-16-2-6-19(23)7-3-16/h2-3,5-7,9-10,17,20,26H,4,8,11-14H2,1H3/t17-,20+/m0/s1
• InChIKey: IKKAODIHAOGCPZ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylphenol
• IUPAC Traditional name: 4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylphenol
• Synonyms: 4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.877468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3720099
• LogD (pH = 7.4): 3.1105707
• Log P: 3.4403796
• Molar Refractivity: 104.6524 cm^3
• Polarizability: 39.57517 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -3.68
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3