(2S)-1-{2-[(2-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxamide

• ChemBase ID: 621443
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C15H19N3O3/c1-10-5-2-3-6-11(10)17-13(19)9-14(20)18-8-4-7-12(18)15(16)21/h2-3,5-6,12H,4,7-9H2,1H3,(H2,16,21)(H,17,19)/t12-/m0/s1
• InChIKey: COWHTBDXFRUTCM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[(2-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[(2-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-{3-[(2-methylphenyl)amino]-3-oxopropanoyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54581
• LogD (pH = 7.4): 0.54580915
• Log P: 0.54581
• Molar Refractivity: 79.115 cm^3
• Polarizability: 29.744423 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: 3
• H Donor: 2
• Log P: 0.2
• LOG S: -2.79
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4