5-hydroxy-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase ID: 740912
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2ncc(nc2)O)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc(cn1)O)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O4S/c1-3-4-9-7-17(22(2,20)21)8-11(9)16-13(19)10-5-15-12(18)6-14-10/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,15,18)(H,16,19)/t9-,11-/m0/s1
• InChIKey: LRDTURXRXVZPBK-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.708478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6538262
• LogD (pH = 7.4): -0.6558978
• Log P: -0.6537997
• Molar Refractivity: 79.718 cm^3
• Polarizability: 31.448309 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -3.19
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4