(1R,5R)-6-benzyl-3-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 621870
• Molecular Formular: C21H22F2N2O
• Molecular Mass: 356.4089864
• Monoisotopic Mass: 356.17001977
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H22F2N2O/c22-19-9-7-17(10-20(19)23)21(26)25-13-16-6-8-18(14-25)24(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2/t16-,18-/m1/s1
• InChIKey: SNVNLPVYDFJFKH-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.950694
• LogD (pH = 7.4): 2.7202804
• Log P: 3.6983209
• Molar Refractivity: 97.8467 cm^3
• Polarizability: 36.873318 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: 3.01
• LOG S: -4.37
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3