4'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-6',7'-dimethoxy-1,5-dimethyl-3',4'-dihydro-1'H-spiro[1,5-diazinane-3,2'-naphthalene]-2,4,6-trione

• ChemBase ID: 192682
• Molecular Formular: C23H26N4O8
• Molecular Mass: 486.47454
• Monoisotopic Mass: 486.17506381
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)CC(C1C(=O)N(C(=O)N(C1=O)C)C)c1c(C2)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CC1(CC2C2C(=O)N(C)C(=O)N(C2=O)C)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C23H26N4O8/c1-24-17(28)16(18(29)25(2)21(24)32)13-10-23(19(30)26(3)22(33)27(4)20(23)31)9-11-7-14(34-5)15(35-6)8-12(11)13/h7-8,13,16H,9-10H2,1-6H3
• InChIKey: RANMKZOIRJYIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-6',7'-dimethoxy-1,5-dimethyl-3',4'-dihydro-1'H-spiro[1,5-diazinane-3,2'-naphthalene]-2,4,6-trione
• IUPAC Traditional name: (3s)-4'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-6',7'-dimethoxy-1,5-dimethyl-3',4'-dihydro-1'H-spiro[1,5-diazinane-3,2'-naphthalene]-2,4,6-trione

Database IDs

• PubChem SID: 164248592
• PubChem CID: 3705346

CALCULATED PROPERTIES

• Acid pKa: 4.425554
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.8288874
• LogD (pH = 7.4): -1.8038284
• Log P: 0.2414864
• Molar Refractivity: 119.5922 cm^3
• Polarizability: 46.017315 Å^3
• Polar Surface Area: 133.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds