(2S)-1-acetyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 645221
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-11(22)21-10-4-7-14(21)17(24)18-9-8-15-19-13-6-3-2-5-12(13)16(23)20-15/h2-3,5-6,14H,4,7-10H2,1H3,(H,18,24)(H,19,20,23)/t14-/m0/s1
• InChIKey: VXXVYHIMBARYEC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]pyrrolidine-2-carboxamide
• Synonyms: 1-acetyl-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36200595
• LogD (pH = 7.4): -0.35972503
• Log P: -0.3586834
• Molar Refractivity: 89.8793 cm^3
• Polarizability: 33.292095 Å^3
• Polar Surface Area: 90.87 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: -0.7
• LOG S: -2.57
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4