2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid

• ChemBase ID: 331486
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(C(=O)O)c(cc1)OC)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H28N2O4/c1-14(2)8-9-23-17-6-5-16(20(23)24)12-22(13-17)11-15-4-7-19(27-3)18(10-15)21(25)26/h4,7-8,10,16-17H,5-6,9,11-13H2,1-3H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: YRVICDVGXMXBQP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-methoxy-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• Synonyms: 2-methoxy-5-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.207938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18949744
• LogD (pH = 7.4): -0.26688358
• Log P: -0.19071466
• Molar Refractivity: 104.983 cm^3
• Polarizability: 40.151062 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6