N-[(3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 604855
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H26N2O5S/c1-12(2)14-10-20(11-15(14)19-26(5,23)24)17(21)16-7-6-13(25-16)8-9-18(3,4)22/h6-7,12,14-15,19,22H,10-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: HGWITVMDSOKAFI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-4-isopropylpyrrolidin-3-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33114186
• LogD (pH = 7.4): 0.33076113
• Log P: 0.33114672
• Molar Refractivity: 95.8302 cm^3
• Polarizability: 38.16655 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -3.28
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5