4-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid

• ChemBase ID: 703532
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C(=O)O)cncn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncncc1C(=O)O
• InChI: InChI=1S/C16H17N5O3S/c22-15-10-1-2-12(21(15)5-11-7-25-9-19-11)6-20(4-10)14-13(16(23)24)3-17-8-18-14/h3,7-10,12H,1-2,4-6H2,(H,23,24)/t10-,12+/m0/s1
• InChIKey: RFQIQTKUTUPJKT-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
• Synonyms: 4-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.637966
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7768587
• LogD (pH = 7.4): -2.298193
• Log P: -0.46047035
• Molar Refractivity: 91.5641 cm^3
• Polarizability: 34.01259 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.47
• LOG S: -2.73
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4