(1S,4S)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 528740
• Molecular Formular: C20H19FN2O
• Molecular Mass: 322.3760632
• Monoisotopic Mass: 322.14814146
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C1Cc3c(C1)cccc3)C2)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19FN2O/c21-17-7-3-4-8-18(17)23-16-11-19(20(23)24)22(12-16)15-9-13-5-1-2-6-14(13)10-15/h1-8,15-16,19H,9-12H2/t16-,19-/m0/s1
• InChIKey: PFKDDIUNRBBSLY-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.335514
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1106032
• LogD (pH = 7.4): 2.7896864
• Log P: 3.2106457
• Molar Refractivity: 90.3726 cm^3
• Polarizability: 34.684807 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.08
• LOG S: -3.51
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2