1-benzyl-5-[(2-methoxyphenyl)methyl]-5-{[(1S,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: 185413
• Molecular Formular: C31H32N4O5
• Molecular Mass: 540.60958
• Monoisotopic Mass: 540.23727014
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(Cc1c(OC)cccc1)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccccc1CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C31H32N4O5/c1-40-26-12-6-5-10-23(26)15-31(28(37)32-30(39)35(29(31)38)17-21-8-3-2-4-9-21)20-33-16-22-14-24(19-33)25-11-7-13-27(36)34(25)18-22/h2-13,22,24H,14-20H2,1H3,(H,32,37,39)
• InChIKey: HYQPARXNRKQMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-{[(1S,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-[(2-methoxyphenyl)methyl]-5-{[(1S,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: 164241323
• PubChem CID: 16396278

CALCULATED PROPERTIES

• Acid pKa: 8.580312
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.79976285
• LogD (pH = 7.4): 0.58261156
• Log P: 1.5556519
• Molar Refractivity: 151.4552 cm^3
• Polarizability: 57.42516 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds