5-[(3-ethoxy-4-hydroxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 189213
• Molecular Formular: C27H32N4O6
• Molecular Mass: 508.56618
• Monoisotopic Mass: 508.23218476
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C27H32N4O6/c1-4-37-22-11-17(8-9-21(22)32)12-27(24(34)28(2)26(36)29(3)25(27)35)16-30-13-18-10-19(15-30)20-6-5-7-23(33)31(20)14-18/h5-9,11,18-19,32H,4,10,12-16H2,1-3H3
• InChIKey: GJFXPZKOXXFGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245123
• PubChem CID: 1789534

CALCULATED PROPERTIES

• Acid pKa: 10.084664
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.302904
• LogD (pH = 7.4): -1.0444603
• Log P: 0.6308985
• Molar Refractivity: 138.4688 cm^3
• Polarizability: 52.17011 Å^3
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds