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

• ChemBase ID: 790364
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)[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)c1cc(C)ccc1O
• InChI: InChI=1S/C22H25FN2O2/c1-15-2-9-21(26)20(10-15)22(27)25-13-17-5-8-19(25)14-24(12-17)11-16-3-6-18(23)7-4-16/h2-4,6-7,9-10,17,19,26H,5,8,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: KYLGKVDTWMPNRI-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.580852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.290563
• LogD (pH = 7.4): 3.9480598
• Log P: 4.1475782
• Molar Refractivity: 104.6524 cm^3
• Polarizability: 39.57634 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: 3.14
• LOG S: -3.99
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3