(1R,5R)-3-benzoyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 686391
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3n(ccn3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-11-23-12-10-22-20(23)16-24-13-17-8-9-19(24)15-25(14-17)21(26)18-6-4-3-5-7-18/h3-7,10,12,17,19H,2,8-9,11,13-16H2,1H3/t17-,19-/m1/s1
• InChIKey: YYMXKRZBFVOIAT-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-benzoyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-benzoyl-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-benzoyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.337482
• LogD (pH = 7.4): 2.3909786
• Log P: 2.47062
• Molar Refractivity: 103.865 cm^3
• Polarizability: 39.8128 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.62
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5