5-[(4-methoxyphenyl)methyl]-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: 185481
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: C1(C(=O)N(C(=O)NC1=O)CC=C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: C=CCN1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H30N4O5/c1-3-11-30-25(34)27(24(33)28-26(30)35,13-18-7-9-21(36-2)10-8-18)17-29-14-19-12-20(16-29)22-5-4-6-23(32)31(22)15-19/h3-10,19-20H,1,11-17H2,2H3,(H,28,33,35)
• InChIKey: YQJUXTGBQNAGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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: 164241391
• PubChem CID: 16396308

CALCULATED PROPERTIES

• Acid pKa: 8.609472
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8453621
• LogD (pH = 7.4): -0.5968244
• Log P: 0.4181824
• Molar Refractivity: 136.0053 cm^3
• Polarizability: 51.29088 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds