propyl (1S,5R,7R)-3-(naphthalen-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 194928
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCC)C=C3)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc3c1cccc3)O2
• InChI: InChI=1S/C22H21NO4/c1-2-12-26-21(25)18-17-10-11-22(27-17)13-23(20(24)19(18)22)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-19H,2,12-13H2,1H3/t17-,18?,19+,22-/m1/s1
• InChIKey: QDNDOLSXLFKKNP-XFCGAFINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (1S,5R,7R)-3-(naphthalen-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: propyl (1S,5R,7R)-3-(naphthalen-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164250838
• PubChem CID: 16398445

CALCULATED PROPERTIES

• Acid pKa: 12.782076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8281887
• LogD (pH = 7.4): 2.8281868
• Log P: 2.8281887
• Molar Refractivity: 100.221 cm^3
• Polarizability: 40.15422 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds