methyl (2S,4R)-4-hydroxy-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 845807
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1oc(Sc2ncccn2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)Sc1ncccn1)O
• InChI: InChI=1S/C15H17N3O4S/c1-21-14(20)12-7-10(19)8-18(12)9-11-3-4-13(22-11)23-15-16-5-2-6-17-15/h2-6,10,12,19H,7-9H2,1H3/t10-,12+/m1/s1
• InChIKey: SSNKNSWPXWLANR-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-hydroxy-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-hydroxy-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4R*)-4-hydroxy-1-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88189346
• LogD (pH = 7.4): 1.0985417
• Log P: 1.1021389
• Molar Refractivity: 84.9972 cm^3
• Polarizability: 33.214108 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -1.5
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6