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

• ChemBase ID: 194152
• Molecular Formular: C27H32N4O9
• Molecular Mass: 556.56438
• Monoisotopic Mass: 556.21692862
• SMILES: C12(C(=O)N(C(=O)N(C1=O)CC)CC)C(C1C(=O)N(C(=O)N(C1=O)CC)CC)c1c(c3c(cc1CC2)OCO3)OC
• Canonical SMILES: CCN1C(=O)N(CC)C(=O)C(C1=O)C1c2c(CCC31C(=O)N(CC)C(=O)N(C3=O)CC)cc1c(c2OC)OCO1
• InChI: InChI=1S/C27H32N4O9/c1-6-28-21(32)17(22(33)29(7-2)25(28)36)18-16-14(12-15-19(20(16)38-5)40-13-39-15)10-11-27(18)23(34)30(8-3)26(37)31(9-4)24(27)35/h12,17-18H,6-11,13H2,1-5H3
• InChIKey: UNAMYIIVCXTFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1,5-diethyl-4'-methoxy-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione
• IUPAC Traditional name: 5'-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1,5-diethyl-4'-methoxy-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: 164250062
• PubChem CID: 4556241

CALCULATED PROPERTIES

• Acid pKa: 1.8826997
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): -0.636694
• LogD (pH = 7.4): -0.64940155
• Log P: 1.449623
• Molar Refractivity: 137.8903 cm^3
• Polarizability: 53.332085 Å^3
• Polar Surface Area: 143.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds