N-[(3S,4R)-1-[3-(furan-2-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 700661
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCc2occc2)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1ccco1
• InChI: InChI=1S/C15H24N2O4S/c1-3-5-12-10-17(11-14(12)16-22(2,19)20)15(18)8-7-13-6-4-9-21-13/h4,6,9,12,14,16H,3,5,7-8,10-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: PGRXALCCPWFCAX-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43387216
• LogD (pH = 7.4): 0.4335945
• Log P: 0.43387583
• Molar Refractivity: 83.3067 cm^3
• Polarizability: 33.302727 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -2.96
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6