2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 631194
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H16N4O2/c20-14-10-3-1-2-4-11(10)17-13(18-14)15(21)19-6-5-9-7-16-8-12(9)19/h1-4,9,12,16H,5-8H2,(H,17,18,20)/t9-,12+/m0/s1
• InChIKey: KAYTUIIYQONGHK-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-3H-quinazolin-4-one
• Synonyms: 2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7409883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.016341
• LogD (pH = 7.4): -1.6103779
• Log P: -1.1305808
• Molar Refractivity: 78.7762 cm^3
• Polarizability: 29.173254 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.15
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1