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

• ChemBase ID: 551053
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)NC(=O)C)N
• InChI: InChI=1S/C15H22N4O2/c1-10(20)18-13-5-3-11(4-6-13)8-19-9-12(16)7-14(19)15(21)17-2/h3-6,12,14H,7-9,16H2,1-2H3,(H,17,21)(H,18,20)/t12-,14+/m1/s1
• InChIKey: CAOXJZVAAJKZST-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -3.7470336
• LogD (pH = 7.4): -2.5336175
• Log P: -0.58975595
• Molar Refractivity: 82.5289 cm^3
• Polarizability: 31.62919 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.3328905
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: -0.45
• LOG S: -2.24
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3