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

• ChemBase ID: 469314
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)NC(=O)C)N)CC
• InChI: InChI=1S/C17H26N4O4S/c1-4-20(5-2)17(23)16-10-13(18)11-21(16)26(24,25)15-8-6-14(7-9-15)19-12(3)22/h6-9,13,16H,4-5,10-11,18H2,1-3H3,(H,19,22)/t13-,16+/m1/s1
• InChIKey: HAHAGWWCQFPBSZ-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-acetamidobenzenesulfonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(4-acetamidobenzenesulfonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-{[4-(acetylamino)phenyl]sulfonyl}-4-amino-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.475504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4744499
• LogD (pH = 7.4): -2.251428
• Log P: -0.5404778
• Molar Refractivity: 100.3314 cm^3
• Polarizability: 39.113846 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.42
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 5