N-[(3S,4R)-4-propyl-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 587016
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H22N6O3S/c1-3-4-13-9-21(10-15(13)18-26(2,24)25)16(23)12-5-7-14(8-6-12)22-11-17-19-20-22/h5-8,11,13,15,18H,3-4,9-10H2,1-2H3/t13-,15-/m1/s1
• InChIKey: UIMFHROYRPUGPZ-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[4-(1H-tetrazol-1-yl)benzoyl]pyrrolidin-3-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.533002
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.14222313
• LogD (pH = 7.4): 0.14194378
• Log P: 0.14222693
• Molar Refractivity: 99.0443 cm^3
• Polarizability: 37.877098 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.2
• LOG S: -3.1
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 5