N-[(3S,4R)-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 608935
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: c1(nnc(o1)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC)c1occc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C15H22N4O4S/c1-3-5-11-8-19(9-12(11)18-24(2,20)21)10-14-16-17-15(23-14)13-6-4-7-22-13/h4,6-7,11-12,18H,3,5,8-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: AJBVFRPLAOKQMI-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5830145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2926354
• LogD (pH = 7.4): -0.18423058
• Log P: -0.11216999
• Molar Refractivity: 99.5254 cm^3
• Polarizability: 35.359825 Å^3
• Polar Surface Area: 101.47 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: 0.26
• LOG S: -2.31
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 6