N-[(3S,4R)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 495067
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C15H22N6O2S/c1-3-7-12-10-20(11-14(12)17-24(2,22)23)15-16-18-19-21(15)13-8-5-4-6-9-13/h4-6,8-9,12,14,17H,3,7,10-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: GUFSGUIUYIBCJH-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(1-phenyl-1H-tetrazol-5-yl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.465853
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.636524
• LogD (pH = 7.4): 1.6361979
• Log P: 1.6365284
• Molar Refractivity: 94.0744 cm^3
• Polarizability: 36.137024 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -2.98
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5