(2S)-1-{[(2-acetamidophenyl)carbamoyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 619918
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: N1([C@H](C(=O)N)CCC1)CC(=O)Nc1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C15H20N4O3/c1-10(20)17-11-5-2-3-6-12(11)18-14(21)9-19-8-4-7-13(19)15(16)22/h2-3,5-6,13H,4,7-9H2,1H3,(H2,16,22)(H,17,20)(H,18,21)/t13-/m0/s1
• InChIKey: BDIVOEJIIDSQFR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[(2-acetamidophenyl)carbamoyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[(2-acetamidophenyl)carbamoyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-(2-{[2-(acetylamino)phenyl]amino}-2-oxoethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.321494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.78920126
• LogD (pH = 7.4): -0.3798148
• Log P: -0.37104052
• Molar Refractivity: 84.4061 cm^3
• Polarizability: 31.336191 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.34
• LOG S: -2.44
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5