(1R,2R,4R)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 731125
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H17N3O2/c21-16(13-8-10-5-6-11(13)7-10)18-9-15-19-14-4-2-1-3-12(14)17(22)20-15/h1-6,10-11,13H,7-9H2,(H,18,21)(H,19,20,22)/t10-,11+,13-/m1/s1
• InChIKey: XQVSQSQONJHEMS-NTZNESFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.085015
• LogD (pH = 7.4): 1.0833906
• Log P: 1.0854814
• Molar Refractivity: 85.2062 cm^3
• Polarizability: 31.072329 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -3.5
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3