1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-fluorophenyl)propan-1-one

• ChemBase ID: 694551
• Molecular Formular: C23H27FN2O
• Molecular Mass: 366.4716832
• Monoisotopic Mass: 366.21074171
• SMILES: N1(C(=O)CCc2ccc(F)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H27FN2O/c24-21-10-6-18(7-11-21)9-13-23(27)26-16-20-8-12-22(26)17-25(15-20)14-19-4-2-1-3-5-19/h1-7,10-11,20,22H,8-9,12-17H2/t20-,22+/m0/s1
• InChIKey: LGNUVKHTOKTAGE-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-fluorophenyl)propan-1-one
• Synonyms: (1S*,5R*)-3-benzyl-6-[3-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0341331
• LogD (pH = 7.4): 2.767639
• Log P: 3.980353
• Molar Refractivity: 106.2827 cm^3
• Polarizability: 41.104443 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.18
• LOG S: -5.44
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5