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

• ChemBase ID: 409557
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H20N4O3/c18-16(23)14-7-3-10-21(14)15(22)8-4-9-20-11-19-13-6-2-1-5-12(13)17(20)24/h1-2,5-6,11,14H,3-4,7-10H2,(H2,18,23)/t14-/m0/s1
• InChIKey: MVNOQFADSVQUEQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[4-(4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-[4-(4-oxoquinazolin-3(4H)-yl)butanoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12077965
• LogD (pH = 7.4): -0.11874691
• Log P: -0.11872093
• Molar Refractivity: 90.1438 cm^3
• Polarizability: 33.292126 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -2.93
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 5