N-[(3S,4R)-1-phenylmethanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 363373
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C16H24N2O3S/c1-12(2)15-9-18(10-16(15)17-13(3)19)22(20,21)11-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3,(H,17,19)/t15-,16+/m0/s1
• InChIKey: GGRXZQMEUSOZOZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-phenylmethanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-phenylmethanesulfonylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(benzylsulfonyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96974087
• LogD (pH = 7.4): 0.9697409
• Log P: 0.9697409
• Molar Refractivity: 86.1229 cm^3
• Polarizability: 34.541737 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.11
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4