1-benzyl-5-[(4-hydroxyphenyl)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: 190598
• Molecular Formular: C30H30N4O5
• Molecular Mass: 526.583
• Monoisotopic Mass: 526.22162008
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(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/C30H30N4O5/c35-24-11-9-20(10-12-24)14-30(27(37)31-29(39)34(28(30)38)16-21-5-2-1-3-6-21)19-32-15-22-13-23(18-32)25-7-4-8-26(36)33(25)17-22/h1-12,22-23,35H,13-19H2,(H,31,37,39)
• InChIKey: JPFCFKZUOCRZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[(4-hydroxyphenyl)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-hydroxyphenyl)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: 164246508
• PubChem CID: 16397566

CALCULATED PROPERTIES

• Acid pKa: 8.555891
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9928232
• LogD (pH = 7.4): 0.26880065
• Log P: 1.1686655
• Molar Refractivity: 146.9729 cm^3
• Polarizability: 55.515945 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds