(1S,5R)-6-(2-methoxyethyl)-3-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 685287
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: C1(=O)N([C@H]2CN(Cc3n(ccn3)C(C)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nccn1C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)20-7-6-18-16(20)12-19-10-14-4-5-15(11-19)21(17(14)22)8-9-23-3/h6-7,13-15H,4-5,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: XZMUIXAHYBODNW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(1-isopropylimidazol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-isopropyl-1H-imidazol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0878437
• LogD (pH = 7.4): 0.38576686
• Log P: 0.5770923
• Molar Refractivity: 89.5348 cm^3
• Polarizability: 34.818974 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.44
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6