5-[(4-ethoxyphenyl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 185426
• Molecular Formular: C28H32N4O5
• Molecular Mass: 504.57748
• Monoisotopic Mass: 504.23727014
• SMILES: C1(C(=O)N(C(=O)NC1=O)CC=C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: C=CCN1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C28H32N4O5/c1-3-12-31-26(35)28(25(34)29-27(31)36,14-19-8-10-22(11-9-19)37-4-2)18-30-15-20-13-21(17-30)23-6-5-7-24(33)32(23)16-20/h3,5-11,20-21H,1,4,12-18H2,2H3,(H,29,34,36)
• InChIKey: BJDYOFQDYUDJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethoxyphenyl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[(4-ethoxyphenyl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241336
• PubChem CID: 16396283

CALCULATED PROPERTIES

• Acid pKa: 8.609353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4883275
• LogD (pH = 7.4): -0.23906645
• Log P: 0.7757746
• Molar Refractivity: 140.7539 cm^3
• Polarizability: 53.127506 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds