(1S,4S)-2-(2-chlorophenyl)-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 708185
• Molecular Formular: C18H15ClF2N2O
• Molecular Mass: 348.7743064
• Monoisotopic Mass: 348.08409723
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc(c(cc1)F)F)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H15ClF2N2O/c19-13-3-1-2-4-16(13)23-12-8-17(18(23)24)22(10-12)9-11-5-6-14(20)15(21)7-11/h1-7,12,17H,8-10H2/t12-,17-/m0/s1
• InChIKey: CLYQLFZVVKRPOJ-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2-chlorophenyl)-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2-chlorophenyl)-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2-chlorophenyl)-5-(3,4-difluorobenzyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.36129
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4986188
• LogD (pH = 7.4): 3.5681136
• Log P: 3.5690756
• Molar Refractivity: 87.659 cm^3
• Polarizability: 33.501396 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.32
• LOG S: -3.03
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3