benzyl N-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl}carbamate

• ChemBase ID: 189626
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)OCc4ccccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C)OCc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-15(23-22(28)29-14-16-6-3-2-4-7-16)21(27)24-11-17-10-18(13-24)19-8-5-9-20(26)25(19)12-17/h2-9,15,17-18H,10-14H2,1H3,(H,23,28)
• InChIKey: ZFLNFXOETMRRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propan-2-yl}carbamate
• IUPAC Traditional name: benzyl N-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propan-2-yl}carbamate

Database IDs

• PubChem SID: 164245536
• PubChem CID: 16397342

CALCULATED PROPERTIES

• Acid pKa: 13.52961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1373339
• LogD (pH = 7.4): 1.1373336
• Log P: 1.1373339
• Molar Refractivity: 110.0278 cm^3
• Polarizability: 41.459435 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds