(1S,9R)-9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

• ChemBase ID: 190627
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: C1(C(=O)N[C@@]2(Oc3c([C@@H]1C2)cccc3)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C1N[C@@]2(C)C[C@H](C1C(=O)N1CCOCC1)c1c(O2)cccc1
• InChI: InChI=1S/C17H20N2O4/c1-17-10-12(11-4-2-3-5-13(11)23-17)14(15(20)18-17)16(21)19-6-8-22-9-7-19/h2-5,12,14H,6-10H2,1H3,(H,18,20)/t12?,14?,17-/m1/s1
• InChIKey: DZOGEVYEXFQKMC-MKTAYPAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-11-one
• IUPAC Traditional name: (1S,9R)-9-methyl-12-(morpholine-4-carbonyl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-11-one

Database IDs

• PubChem SID: 164246537
• PubChem CID: 16397572

CALCULATED PROPERTIES

• Acid pKa: 10.463078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4584093
• LogD (pH = 7.4): 0.45808047
• Log P: 0.4584135
• Molar Refractivity: 82.8483 cm^3
• Polarizability: 32.22645 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds