(3R,4R)-1-(benzenesulfonyl)-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrrolidin-3-ol

• ChemBase ID: 673303
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)O)NCCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCc1c[nH]cn1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H20N4O3S/c20-15-10-19(23(21,22)13-4-2-1-3-5-13)9-14(15)17-7-6-12-8-16-11-18-12/h1-5,8,11,14-15,17,20H,6-7,9-10H2,(H,16,18)/t14-,15-/m1/s1
• InChIKey: ALVSJAXLICOYKO-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(benzenesulfonyl)-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(benzenesulfonyl)-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-4-{[2-(1H-imidazol-4-yl)ethyl]amino}-1-(phenylsulfonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.3
• LOG S: -0.39
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3

JChem

• Molar Refractivity: 86.142 cm^3
• Polarizability: 34.435173 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.967835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2013102
• LogD (pH = 7.4): -1.0239872
• Log P: -0.15537979