N-benzyl{[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]amino}sulfonamide

• ChemBase ID: 459964
• Molecular Formular: C15H25N3O3S
• Molecular Mass: 327.4423
• Monoisotopic Mass: 327.16166268
• SMILES: S(=O)(=O)(N[C@H]1CN(C[C@@H]1OC)C(C)C)NCc1ccccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NS(=O)(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C15H25N3O3S/c1-12(2)18-10-14(15(11-18)21-3)17-22(19,20)16-9-13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: AIQNWDBZNQNPFA-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.405706
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1160077
• LogD (pH = 7.4): 0.502699
• Log P: 0.71562946
• Molar Refractivity: 86.849 cm^3
• Polarizability: 35.232925 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -1.66
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5