(2S,4R)-4-amino-1-[(4-methanesulfonylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 476182
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)S(=O)(=O)C)N
• InChI: InChI=1S/C14H21N3O3S/c1-16-14(18)13-7-11(15)9-17(13)8-10-3-5-12(6-4-10)21(2,19)20/h3-6,11,13H,7-9,15H2,1-2H3,(H,16,18)/t11-,13+/m1/s1
• InChIKey: KMYFUBVLIJZSLG-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(4-methanesulfonylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(4-methanesulfonylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-[4-(methylsulfonyl)benzyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8854456
• LogD (pH = 7.4): -2.551864
• Log P: -0.98715776
• Molar Refractivity: 81.6695 cm^3
• Polarizability: 32.741425 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: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -1.83
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4