(3R,4S)-3-amino-N-benzyl-N-methyl-4-propylpyrrolidine-1-sulfonamide

• ChemBase ID: 741473
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)N(Cc1ccccc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C15H25N3O2S/c1-3-7-14-11-18(12-15(14)16)21(19,20)17(2)10-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12,16H2,1-2H3/t14-,15-/m0/s1
• InChIKey: HKSYHPDGGTWHSQ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-amino-N-benzyl-N-methyl-4-propylpyrrolidine-1-sulfonamide
• IUPAC Traditional name: (3R,4S)-3-amino-N-benzyl-N-methyl-4-propylpyrrolidine-1-sulfonamide
• Synonyms: (3R*,4S*)-3-amino-N-benzyl-N-methyl-4-propyl-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.828867
• LogD (pH = 7.4): -0.8076037
• Log P: 1.1475524
• Molar Refractivity: 85.1758 cm^3
• Polarizability: 34.53163 Å^3
• Polar Surface Area: 66.64 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: 1.11
• LOG S: -1.41
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4