5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 185538
• Molecular Formular: C27H28N4O6
• Molecular Mass: 504.53442
• Monoisotopic Mass: 504.20088464
• SMILES: C1(C(=O)N(C(=O)NC1=O)CC=C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C=CCN1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28N4O6/c1-2-8-30-25(34)27(24(33)28-26(30)35,11-17-6-7-21-22(10-17)37-16-36-21)15-29-12-18-9-19(14-29)20-4-3-5-23(32)31(20)13-18/h2-7,10,18-19H,1,8-9,11-16H2,(H,28,33,35)
• InChIKey: NZNQLCQHUFXWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241448
• PubChem CID: 16396327

CALCULATED PROPERTIES

• Acid pKa: 8.596014
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0391655
• LogD (pH = 7.4): -0.718629
• Log P: 0.2770455
• Molar Refractivity: 135.309 cm^3
• Polarizability: 51.27248 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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