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

• ChemBase ID: 772931
• Molecular Formular: C15H22ClN3O3S
• Molecular Mass: 359.87148
• Monoisotopic Mass: 359.10704026
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1c(Cl)cccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)Cc1ccccc1Cl)C(=O)NC(C)C
• InChI: InChI=1S/C15H22ClN3O3S/c1-10(2)18-15(20)14-7-12(17)8-19(14)23(21,22)9-11-5-3-4-6-13(11)16/h3-6,10,12,14H,7-9,17H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
• InChIKey: PDZBNVYLQHJDCO-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3730955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5099676
• LogD (pH = 7.4): -1.2872288
• Log P: 0.4240837
• Molar Refractivity: 89.6341 cm^3
• Polarizability: 36.143116 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: 0.95
• LOG S: -2.63
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4