N-cyclopropyl-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 217899
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)NC1CC1)C=C3)CN(C2=O)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1ccccc1)O2)NC1CC1
• InChI: InChI=1S/C20H22N2O3/c23-18(21-14-6-7-14)16-15-8-10-20(25-15)12-22(19(24)17(16)20)11-9-13-4-2-1-3-5-13/h1-5,8,10,14-17H,6-7,9,11-12H2,(H,21,23)/t15-,16-,17+,20-/m1/s1
• InChIKey: FLCFGVFZLXTFLR-PDOICOKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164273809
• PubChem CID: 25581964

CALCULATED PROPERTIES

• Acid pKa: 15.296442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0509613
• LogD (pH = 7.4): 1.0509613
• Log P: 1.0509614
• Molar Refractivity: 93.2492 cm^3
• Polarizability: 36.070095 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds