N-[(3S,4R)-1-(butane-1-sulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 501164
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: S(=O)(=O)(N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C15H24N2O4S/c1-4-5-8-22(19,20)17-9-13(14(10-17)16-12(3)18)15-7-6-11(2)21-15/h6-7,13-14H,4-5,8-10H2,1-3H3,(H,16,18)/t13-,14-/m1/s1
• InChIKey: KRODFMLWFIVHCW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(butane-1-sulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(butane-1-sulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(butylsulfonyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33636263
• LogD (pH = 7.4): 0.3363627
• Log P: 0.3363627
• Molar Refractivity: 83.6631 cm^3
• Polarizability: 33.22931 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.41
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5