(1R,9R)-9-methyl-11-oxo-N-phenyl-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase ID: 192841
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: [C@]12(N(C(=O)C([C@@H](C2)c2c(O1)cccc2)C(=O)Nc1ccccc1)CC=C)C
• Canonical SMILES: C=CCN1C(=O)C(C(=O)Nc2ccccc2)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C22H22N2O3/c1-3-13-24-21(26)19(20(25)23-15-9-5-4-6-10-15)17-14-22(24,2)27-18-12-8-7-11-16(17)18/h3-12,17,19H,1,13-14H2,2H3,(H,23,25)/t17?,19?,22-/m1/s1
• InChIKey: OPCBTWZIBXRBKH-RKOYOZNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-9-methyl-11-oxo-N-phenyl-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC Traditional name: (1R,9R)-9-methyl-11-oxo-N-phenyl-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide

Database IDs

• PubChem SID: 164248751
• PubChem CID: 16397926

CALCULATED PROPERTIES

• Acid pKa: 12.876938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4257321
• LogD (pH = 7.4): 3.4257307
• Log P: 3.4257321
• Molar Refractivity: 104.4949 cm^3
• Polarizability: 39.71694 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds