N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]azepane-1-sulfonamide

• ChemBase ID: 862128
• Molecular Formular: C15H31N3O3S
• Molecular Mass: 333.48994
• Monoisotopic Mass: 333.20861287
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCO)CCC)N1CCCCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCCCC1)CCO
• InChI: InChI=1S/C15H31N3O3S/c1-2-7-14-12-17(10-11-19)13-15(14)16-22(20,21)18-8-5-3-4-6-9-18/h14-16,19H,2-13H2,1H3/t14-,15-/m0/s1
• InChIKey: KTFHJWQIUHZCBI-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]azepane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]azepane-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-(2-hydroxyethyl)-4-propyl-3-pyrrolidinyl]-1-azepanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.325323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6488371
• LogD (pH = 7.4): 0.077546075
• Log P: 0.61986434
• Molar Refractivity: 88.7711 cm^3
• Polarizability: 35.900066 Å^3
• Polar Surface Area: 72.88 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: 1.66
• LOG S: -2.04
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5