ethyl (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: 194954
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc3c1cccc3)O2
• InChI: InChI=1S/C21H19NO4/c1-2-25-20(24)17-16-10-11-21(26-16)12-22(19(23)18(17)21)15-9-5-7-13-6-3-4-8-14(13)15/h3-11,16-18H,2,12H2,1H3/t16-,17?,18+,21-/m1/s1
• InChIKey: DFMFJVRJOLJABR-PJNGNRRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (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: ethyl (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: 164250864
• PubChem CID: 16398453

CALCULATED PROPERTIES

• Acid pKa: 12.782081
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3056662
• LogD (pH = 7.4): 2.3056645
• Log P: 2.3056662
• Molar Refractivity: 95.697 cm^3
• Polarizability: 38.31167 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds