2-{4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-5-yl}acetic acid

• ChemBase ID: 565620
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: N1(c2c(CC(=O)O)cncn2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncncc1CC(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-24-5-4-20-13-3-2-11(16(20)23)8-19(9-13)15-12(6-14(21)22)7-17-10-18-15/h7,10-11,13H,2-6,8-9H2,1H3,(H,21,22)/t11-,13+/m0/s1
• InChIKey: WVSXSXXFLZTZPP-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-5-yl}acetic acid
• Synonyms: {4-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]pyrimidin-5-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6304862
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6513689
• LogD (pH = 7.4): -3.1186197
• Log P: -1.2110134
• Molar Refractivity: 87.3602 cm^3
• Polarizability: 32.83419 Å^3
• Polar Surface Area: 95.86 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: -1.1
• LOG S: -2.01
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6