N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase ID: 852546
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cocc1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cocc1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H20N2O4S/c1-9(2)11-6-15(20(3,17)18)7-12(11)14-13(16)10-4-5-19-8-10/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,14,16)/t11-,12+/m1/s1
• InChIKey: GYWJJSCVSANQRK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]furan-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0874985
• LogD (pH = 7.4): 0.087498486
• Log P: 0.08749855
• Molar Refractivity: 74.5704 cm^3
• Polarizability: 29.444008 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.51
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3