4-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 656418
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H18N4O3/c1-16-10-3-2-8(12(16)18)5-17(7-10)6-9-4-14-15-11(9)13(19)20/h4,8,10H,2-3,5-7H2,1H3,(H,14,15)(H,19,20)/t8-,10+/m1/s1
• InChIKey: IWKMWYRRWCCQCN-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[(1R*,5S*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0745125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7100573
• LogD (pH = 7.4): -2.7949722
• Log P: -2.7118628
• Molar Refractivity: 72.717 cm^3
• Polarizability: 27.408728 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -1.81
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3