1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperidin-2-one

• ChemBase ID: 580390
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: N1(C(=O)CN2C(=O)CCCC2)[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)CN1CCCCC1=O
• InChI: InChI=1S/C21H28FN3O2/c22-18-7-4-16(5-8-18)11-23-12-17-6-9-19(14-23)25(13-17)21(27)15-24-10-2-1-3-20(24)26/h4-5,7-8,17,19H,1-3,6,9-15H2/t17-,19+/m0/s1
• InChIKey: WYNZIOJDMDXWGB-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperidin-2-one
• Synonyms: 1-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.429342
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.79683656
• LogD (pH = 7.4): 0.93657017
• Log P: 1.4914091
• Molar Refractivity: 102.1563 cm^3
• Polarizability: 39.378326 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -3.67
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4