(2S,4S)-4-amino-1-[(4-methylphenyl)methanesulfonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 481152
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1ccc(cc1)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)Cc1ccc(cc1)C)C(=O)NC(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-11(2)18-16(20)15-8-14(17)9-19(15)23(21,22)10-13-6-4-12(3)5-7-13/h4-7,11,14-15H,8-10,17H2,1-3H3,(H,18,20)/t14-,15-/m0/s1
• InChIKey: KCLVBZYDQZLZDJ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(4-methylphenyl)methanesulfonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[(4-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(4-methylbenzyl)sulfonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.600591
• LogD (pH = 7.4): -1.3778524
• Log P: 0.33346042
• Molar Refractivity: 89.8705 cm^3
• Polarizability: 35.994923 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: 0.82
• LOG S: -2.38
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4