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

• ChemBase ID: 190398
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C1(C(=O)N([C@@]2(Oc3c([C@@H]1C2)cccc3)C)CC=C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCN1C(=O)C(C(=O)N2CCOCC2)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C20H24N2O4/c1-3-8-22-19(24)17(18(23)21-9-11-25-12-10-21)15-13-20(22,2)26-16-7-5-4-6-14(15)16/h3-7,15,17H,1,8-13H2,2H3/t15?,17?,20-/m1/s1
• InChIKey: DGPRBILWCFOGOL-MKJPBZQASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246308
• PubChem CID: 16397520

CALCULATED PROPERTIES

• Acid pKa: 12.340309
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4133394
• LogD (pH = 7.4): 1.4133345
• Log P: 1.4133394
• Molar Refractivity: 96.9077 cm^3
• Polarizability: 37.484417 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds