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

• ChemBase ID: 792513
• Molecular Formular: C16H26N2O4S2
• Molecular Mass: 374.51864
• Monoisotopic Mass: 374.13339932
• SMILES: S(=O)(=O)(CCN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC)c1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H26N2O4S2/c1-3-7-14-12-18(13-16(14)17-23(2,19)20)10-11-24(21,22)15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: YAURXNTUPRUMCT-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[2-(phenylsulfonyl)ethyl]-4-propylpyrrolidin-3-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586378
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14944485
• LogD (pH = 7.4): 0.7980194
• Log P: 0.81795245
• Molar Refractivity: 94.7637 cm^3
• Polarizability: 39.01815 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -2.31
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7