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

• ChemBase ID: 656776
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(c2occc2)ccc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H26N2O3S/c1-3-6-17-13-21(14-18(17)20-25(2,22)23)12-15-7-4-8-16(11-15)19-9-5-10-24-19/h4-5,7-11,17-18,20H,3,6,12-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: LNEJMQAMXFZNOG-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -3.7

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.596523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10928151
• LogD (pH = 7.4): 1.6610187
• Log P: 2.455679
• Molar Refractivity: 99.3074 cm^3
• Polarizability: 40.82101 Å^3
• Polar Surface Area: 62.55 Å^2