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

• ChemBase ID: 846174
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCCn3cncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCCn1cncc1
• InChI: InChI=1S/C21H26N4O2/c26-20(7-4-11-23-12-10-22-16-23)25-14-17-8-9-19(25)15-24(13-17)21(27)18-5-2-1-3-6-18/h1-3,5-6,10,12,16-17,19H,4,7-9,11,13-15H2/t17-,19+/m0/s1
• InChIKey: BGOGGNZCSOOOJB-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6879282
• LogD (pH = 7.4): 1.1520948
• Log P: 1.2207931
• Molar Refractivity: 103.8773 cm^3
• Polarizability: 39.580807 Å^3
• Polar Surface Area: 58.44 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: 0.64
• LOG S: -2.42
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5