1-benzyl-5-[(4-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: 185590
• Molecular Formular: C31H32N4O5
• Molecular Mass: 540.60958
• Monoisotopic Mass: 540.23727014
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(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/C31H32N4O5/c1-40-25-12-10-21(11-13-25)15-31(28(37)32-30(39)35(29(31)38)17-22-6-3-2-4-7-22)20-33-16-23-14-24(19-33)26-8-5-9-27(36)34(26)18-23/h2-13,23-24H,14-20H2,1H3,(H,32,37,39)
• InChIKey: HUTKOILPIRFWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[(4-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-[(4-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: 164241500
• PubChem CID: 16396345

CALCULATED PROPERTIES

• Acid pKa: 8.607203
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8495833
• LogD (pH = 7.4): 0.40696746
• Log P: 1.4194615
• Molar Refractivity: 151.4552 cm^3
• Polarizability: 57.425007 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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