(2S,4R)-4-amino-N-ethyl-1-[3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 794760
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1cc(c2nc(sc2)C)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)c1csc(n1)C)N
• InChI: InChI=1S/C17H22N4O3S2/c1-3-19-17(22)16-8-13(18)9-21(16)26(23,24)14-6-4-5-12(7-14)15-10-25-11(2)20-15/h4-7,10,13,16H,3,8-9,18H2,1-2H3,(H,19,22)/t13-,16+/m1/s1
• InChIKey: PBOAHOBMYZDMMU-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.721066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4781768
• LogD (pH = 7.4): -1.2546995
• Log P: 0.45626098
• Molar Refractivity: 100.2364 cm^3
• Polarizability: 40.999138 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.71
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4