3'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1,5-dimethyl-3',4'-dihydro-1'H-spiro[1,5-diazinane-3,2'-naphthalene]-2,4,6-trione

• ChemBase ID: 192187
• Molecular Formular: C21H22N4O6
• Molecular Mass: 426.42258
• Monoisotopic Mass: 426.15393444
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(C1C(=O)N(C(=O)N(C1=O)C)C)Cc1c(C2)cccc1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)C1Cc2ccccc2CC21C(=O)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C21H22N4O6/c1-22-15(26)14(16(27)23(2)19(22)30)13-9-11-7-5-6-8-12(11)10-21(13)17(28)24(3)20(31)25(4)18(21)29/h5-8,13-14H,9-10H2,1-4H3
• InChIKey: MJLXVVSBXYZYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1,5-dimethyl-3',4'-dihydro-1'H-spiro[1,5-diazinane-3,2'-naphthalene]-2,4,6-trione
• IUPAC Traditional name: (3r)-3'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1,5-dimethyl-3',4'-dihydro-1'H-spiro[1,5-diazinane-3,2'-naphthalene]-2,4,6-trione

Database IDs

• PubChem SID: 164248097
• PubChem CID: 4441333

CALCULATED PROPERTIES

• Acid pKa: 2.2905672
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5101781
• LogD (pH = 7.4): -1.5419395
• Log P: 0.5568289
• Molar Refractivity: 106.6658 cm^3
• Polarizability: 40.908035 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds