N-[(3S,4R)-1-[2-(phenylsulfanyl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 501807
• Molecular Formular: C16H24N2O3S2
• Molecular Mass: 356.50336
• Monoisotopic Mass: 356.12283464
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CSc2ccccc2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C16H24N2O3S2/c1-12(2)14-9-18(10-15(14)17-23(3,20)21)16(19)11-22-13-7-5-4-6-8-13/h4-8,12,14-15,17H,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: STAVWHGKUYLUPW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(phenylsulfanyl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(phenylthio)acetyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.402285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0845319
• LogD (pH = 7.4): 1.0841541
• Log P: 1.0845367
• Molar Refractivity: 93.7919 cm^3
• Polarizability: 37.59457 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.69