1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 748976
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CCCn1cncc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCCn1cncc1
• InChI: InChI=1S/C21H27FN4O/c22-19-6-3-17(4-7-19)12-25-13-18-5-8-20(15-25)26(14-18)21(27)2-1-10-24-11-9-23-16-24/h3-4,6-7,9,11,16,18,20H,1-2,5,8,10,12-15H2/t18-,20+/m0/s1
• InChIKey: SGBMGSNUNQFINW-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(imidazol-1-yl)butan-1-one
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[4-(1H-imidazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.7646 cm^3
• Polarizability: 39.76663 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0209968
• LogD (pH = 7.4): 1.210274
• Log P: 2.0068994

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -3.66