4'-methoxy-7'-(2,4,6-trioxo-1,3-diazinan-5-yl)-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione

• ChemBase ID: 195948
• Molecular Formular: C19H16N4O9
• Molecular Mass: 444.35174
• Monoisotopic Mass: 444.09172811
• SMILES: C12(C(=O)NC(=O)NC1=O)C(C1C(=O)NC(=O)NC1=O)Cc1c(C2)c(c2c(c1)OCO2)OC
• Canonical SMILES: COc1c2CC3(C(=O)NC(=O)NC3=O)C(Cc2cc2c1OCO2)C1C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C19H16N4O9/c1-30-11-7-4-19(15(26)22-18(29)23-16(19)27)8(10-13(24)20-17(28)21-14(10)25)2-6(7)3-9-12(11)32-5-31-9/h3,8,10H,2,4-5H2,1H3,(H2,20,21,24,25,28)(H2,22,23,26,27,29)
• InChIKey: VFFBDMYDAPOTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-methoxy-7'-(2,4,6-trioxo-1,3-diazinan-5-yl)-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione
• IUPAC Traditional name: 4'-methoxy-7'-(2,4,6-trioxo-1,3-diazinan-5-yl)-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione

Database IDs

• PubChem SID: 164251858
• PubChem CID: 3996866

CALCULATED PROPERTIES

• Acid pKa: 2.3992105
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.931464
• LogD (pH = 7.4): -3.0347934
• Log P: -0.87231314
• Molar Refractivity: 99.3091 cm^3
• Polarizability: 38.80004 Å^3
• Polar Surface Area: 178.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds