2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 816874
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)CC(=O)O
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-10-3-5-12(6-4-10)13-7-17(9-15(19)20)8-14(13)16-11(2)18/h3-6,13-14H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t13-,14+/m0/s1
• InChIKey: HOJWQDIIHMFSCW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]acetic acid
• Synonyms: [(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5949415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9646038
• LogD (pH = 7.4): -1.9681616
• Log P: -1.9646693
• Molar Refractivity: 75.5855 cm^3
• Polarizability: 29.351183 Å^3
• Polar Surface Area: 69.64 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: 1.47
• LOG S: -4.54
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4