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

• ChemBase ID: 187214
• Molecular Formular: C32H34N4O5
• Molecular Mass: 554.63616
• Monoisotopic Mass: 554.25292021
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C32H34N4O5/c1-2-41-26-13-11-22(12-14-26)16-32(29(38)33-31(40)36(30(32)39)18-23-7-4-3-5-8-23)21-34-17-24-15-25(20-34)27-9-6-10-28(37)35(27)19-24/h3-14,24-25H,2,15-21H2,1H3,(H,33,38,40)
• InChIKey: PBHSUTVOMCBMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-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}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-benzyl-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}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164243124
• PubChem CID: 16396766

CALCULATED PROPERTIES

• Acid pKa: 8.607081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.49254414
• LogD (pH = 7.4): 0.7647264
• Log P: 1.7770494
• Molar Refractivity: 156.2038 cm^3
• Polarizability: 59.263718 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomer, Tautomers
• Classification: Derivatives & analogs of Natural Compounds