3-methoxy-5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzoic acid

• ChemBase ID: 398149
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-26-6-5-21-15-4-3-12(18(21)23)10-20(11-15)17(22)13-7-14(19(24)25)9-16(8-13)27-2/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,24,25)/t12-,15+/m0/s1
• InChIKey: GEIABQXBIRIFIG-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzoic acid
• IUPAC Traditional name: 3-methoxy-5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzoic acid
• Synonyms: 3-methoxy-5-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6460342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3691072
• LogD (pH = 7.4): -2.84458
• Log P: 0.48184413
• Molar Refractivity: 97.2374 cm^3
• Polarizability: 36.97887 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.7
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 6