N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide

• ChemBase ID: 855396
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H19N3O2/c21-16(18-14-9-8-10-4-3-6-11(10)14)15-12-5-1-2-7-13(12)19-17(22)20-15/h1-2,5,7,10-11,14H,3-4,6,8-9H2,(H,18,21)(H,19,20,22)/t10-,11-,14-/m0/s1
• InChIKey: PUZWCRAPOWJUHE-MJVIPROJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-oxo-1H-quinazoline-4-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.066531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.378366
• LogD (pH = 7.4): 2.3774889
• Log P: 2.3783772
• Molar Refractivity: 83.7036 cm^3
• Polarizability: 31.520786 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.62
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2