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

• ChemBase ID: 704838
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1ccc(C#N)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1)C#N)N
• InChI: InChI=1S/C13H16N4O3S/c1-16-13(18)12-6-10(15)8-17(12)21(19,20)11-4-2-9(7-14)3-5-11/h2-5,10,12H,6,8,15H2,1H3,(H,16,18)/t10-,12-/m0/s1
• InChIKey: IIUKAGNZGVYCCA-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.763453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7933567
• LogD (pH = 7.4): -2.5703368
• Log P: -0.859384
• Molar Refractivity: 76.7961 cm^3
• Polarizability: 30.550076 Å^3
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.57
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 2