1-benzyl-5-(naphthalen-1-ylmethyl)-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: 189828
• Molecular Formular: C34H32N4O4
• Molecular Mass: 560.64228
• Monoisotopic Mass: 560.24235552
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(Cc1c2c(ccc1)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1Cc1ccccc1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C34H32N4O4/c39-30-15-7-14-29-27-16-24(20-37(29)30)18-36(21-27)22-34(17-26-12-6-11-25-10-4-5-13-28(25)26)31(40)35-33(42)38(32(34)41)19-23-8-2-1-3-9-23/h1-15,24,27H,16-22H2,(H,35,40,42)
• InChIKey: VTGBWQUPDWFOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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: 164245738
• PubChem CID: 16397363

CALCULATED PROPERTIES

• Acid pKa: 8.625374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26227796
• LogD (pH = 7.4): 1.3853185
• Log P: 2.421213
• Molar Refractivity: 161.4422 cm^3
• Polarizability: 62.400692 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds