(2S,4R)-4-amino-1-(4-cyanobenzenesulfonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 545078
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1ccc(C#N)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)C#N)N)CC
• InChI: InChI=1S/C16H22N4O3S/c1-3-19(4-2)16(21)15-9-13(18)11-20(15)24(22,23)14-7-5-12(10-17)6-8-14/h5-8,13,15H,3-4,9,11,18H2,1-2H3/t13-,15+/m1/s1
• InChIKey: YFDWYDXLKFUNIY-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-cyanobenzenesulfonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(4-cyanobenzenesulfonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(4-cyanophenyl)sulfonyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.966871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8560643
• LogD (pH = 7.4): -1.6330427
• Log P: 0.07790799
• Molar Refractivity: 91.19 cm^3
• Polarizability: 36.046505 Å^3
• Polar Surface Area: 107.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.74
• Polar Surface Area: 107.5 Å^2
• Rotatable Bonds: 4