2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-morpholino[4,3-a]quinoline]-2,4,6-trione

• ChemBase ID: 206386
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: C12(C(=O)NC(=O)NC1=O)C1N(c3c(C2)cccc3)CCOC1
• Canonical SMILES: O=C1NC(=O)C2(C(=O)N1)Cc1ccccc1N1C2COCC1
• InChI: InChI=1S/C15H15N3O4/c19-12-15(13(20)17-14(21)16-12)7-9-3-1-2-4-10(9)18-5-6-22-8-11(15)18/h1-4,11H,5-8H2,(H2,16,17,19,20,21)
• InChIKey: XJWUVBRHULWDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-morpholino[4,3-a]quinoline]-2,4,6-trione
• IUPAC Traditional name: 2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-morpholino[4,3-a]quinoline]-2,4,6-trione

Database IDs

• PubChem SID: 164262296
• PubChem CID: 3832240

CALCULATED PROPERTIES

• Acid pKa: 8.164238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5925171
• LogD (pH = 7.4): 0.5253337
• Log P: 0.5934465
• Molar Refractivity: 76.433 cm^3
• Polarizability: 29.13455 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds