(1S,4S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 734996
• Molecular Formular: C19H18F2N2O2
• Molecular Mass: 344.3552264
• Monoisotopic Mass: 344.13363427
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(cc(cc1)OC)F)c1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C19H18F2N2O2/c1-25-14-7-6-12(16(21)9-14)10-22-11-13-8-18(22)19(24)23(13)17-5-3-2-4-15(17)20/h2-7,9,13,18H,8,10-11H2,1H3/t13-,18-/m0/s1
• InChIKey: GUYWQNUHVPSMSW-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-(2-fluoro-4-methoxybenzyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.334536
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6810799
• LogD (pH = 7.4): 2.8055184
• Log P: 2.8073597
• Molar Refractivity: 89.3174 cm^3
• Polarizability: 34.11547 Å^3
• Polar Surface Area: 32.78 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: 4.16
• LOG S: -2.21
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3