(3S,4R)-3-(dimethylamino)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidine-1-sulfonamide

• ChemBase ID: 758324
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)N(C)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-12-6-8-13(9-7-12)14-10-18(11-15(14)16(2)3)21(19,20)17(4)5/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: HDXPDVBEPSDJQV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-(dimethylamino)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: (3S,4R)-3-(dimethylamino)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidine-1-sulfonamide
• Synonyms: (3S*,4R*)-3-(dimethylamino)-N,N-dimethyl-4-(4-methylphenyl)-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1985317
• LogD (pH = 7.4): 0.51088995
• Log P: 0.99679565
• Molar Refractivity: 86.5667 cm^3
• Polarizability: 34.455936 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.72
• LOG S: -1.08
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2