1,5-dimethyl-1',2',3',4',4'a,6'-hexahydro-12',13a'-diazaspiro[1,5-diazinane-3,5'-tetraphene]-2,4,6-trione

• ChemBase ID: 217833
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C1N(c3nc4c(cc3C2)cccc4)CCCC1
• Canonical SMILES: O=C1N(C)C(=O)C2(C(=O)N1C)Cc1cc3ccccc3nc1N1C2CCCC1
• InChI: InChI=1S/C21H22N4O3/c1-23-18(26)21(19(27)24(2)20(23)28)12-14-11-13-7-3-4-8-15(13)22-17(14)25-10-6-5-9-16(21)25/h3-4,7-8,11,16H,5-6,9-10,12H2,1-2H3
• InChIKey: WVTXYMVWWCAJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1',2',3',4',4'a,6'-hexahydro-12',13a'-diazaspiro[1,5-diazinane-3,5'-tetraphene]-2,4,6-trione
• IUPAC Traditional name: 1,5-dimethyl-1',2',3',4',4'a,6'-hexahydro-12',13a'-diazaspiro[1,5-diazinane-3,5'-tetraphene]-2,4,6-trione

Database IDs

• PubChem SID: 164273743
• PubChem CID: 12000302

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5408313
• LogD (pH = 7.4): 2.8557444
• Log P: 2.8617773
• Molar Refractivity: 103.5287 cm^3
• Polarizability: 40.477745 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds