(2S,4S)-4-amino-1-(4-tert-butylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 616395
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)N
• InChI: InChI=1S/C17H27N3O3S/c1-5-19-16(21)15-10-13(18)11-20(15)24(22,23)14-8-6-12(7-9-14)17(2,3)4/h6-9,13,15H,5,10-11,18H2,1-4H3,(H,19,21)/t13-,15-/m0/s1
• InChIKey: XAVGKDOTZXPSQO-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(4-tert-butylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(4-tert-butylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(4-tert-butylphenyl)sulfonyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.662956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.747589
• LogD (pH = 7.4): -0.52457047
• Log P: 1.1863841
• Molar Refractivity: 94.489 cm^3
• Polarizability: 37.79549 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.31
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4