(3R,4R)-N-benzyl-3-hydroxy-N,4-dimethyl-3-(propan-2-yl)pyrrolidine-1-sulfonamide

• ChemBase ID: 383507
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C(C)C)O)N(Cc1ccccc1)C
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)S(=O)(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C16H26N2O3S/c1-13(2)16(19)12-18(10-14(16)3)22(20,21)17(4)11-15-8-6-5-7-9-15/h5-9,13-14,19H,10-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: POBWUMMSGIWOKY-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-benzyl-3-hydroxy-N,4-dimethyl-3-(propan-2-yl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: (3R,4R)-N-benzyl-3-hydroxy-3-isopropyl-N,4-dimethylpyrrolidine-1-sulfonamide
• Synonyms: (3R*,4R*)-N-benzyl-3-hydroxy-3-isopropyl-N,4-dimethyl-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.533368
• LogD (pH = 7.4): 1.5333686
• Log P: 1.5333687
• Molar Refractivity: 87.9501 cm^3
• Polarizability: 35.47132 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.54
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3