(1R,9R)-N,N-diethyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxamide

• ChemBase ID: 193117
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: C1(C(=O)N[C@@]2(Oc3c([C@@H]1C2)cccc3)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1C(=O)N[C@]2(C[C@H]1c1ccccc1O2)C)CC
• InChI: InChI=1S/C17H22N2O3/c1-4-19(5-2)16(21)14-12-10-17(3,18-15(14)20)22-13-9-7-6-8-11(12)13/h6-9,12,14H,4-5,10H2,1-3H3,(H,18,20)/t12?,14?,17-/m1/s1
• InChIKey: IQBBFZAIYZOIHP-MKTAYPAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-N,N-diethyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-12-carboxamide
• IUPAC Traditional name: (1R,9R)-N,N-diethyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-12-carboxamide

Database IDs

• PubChem SID: 164249027
• PubChem CID: 16398004

CALCULATED PROPERTIES

• Acid pKa: 10.662544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3905272
• LogD (pH = 7.4): 1.3903193
• Log P: 1.3905299
• Molar Refractivity: 83.271 cm^3
• Polarizability: 32.228127 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds