(1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 771571
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc[nH]c1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C16H24N4O/c21-16-13-4-5-15(20(16)7-12-2-1-3-12)10-19(8-13)9-14-6-17-11-18-14/h6,11-13,15H,1-5,7-10H2,(H,17,18)/t13-,15+/m0/s1
• InChIKey: POZYJDRCUPUERW-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41547638
• LogD (pH = 7.4): 0.73712724
• Log P: 0.86046016
• Molar Refractivity: 81.121 cm^3
• Polarizability: 31.630722 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -1.87
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4