3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218023
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)NC(C)C)C=C3)CN(C2=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(NC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccc3c(c1)OCO3)O2)C
• InChI: InChI=1S/C20H22N2O5/c1-11(2)21-18(23)16-14-5-6-20(27-14)9-22(19(24)17(16)20)8-12-3-4-13-15(7-12)26-10-25-13/h3-7,11,14,16-17H,8-10H2,1-2H3,(H,21,23)/t14-,16+,17+,20-/m1/s1
• InChIKey: BWKIEMWIVKCKOU-HSSOGYSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-isopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164273933
• PubChem CID: 71753292

CALCULATED PROPERTIES

• Acid pKa: 15.0398655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6933519
• LogD (pH = 7.4): 0.693352
• Log P: 0.69335204
• Molar Refractivity: 96.2173 cm^3
• Polarizability: 37.46812 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds