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

• ChemBase ID: 192927
• Molecular Formular: C30H30N2O3
• Molecular Mass: 466.5708
• Monoisotopic Mass: 466.22564283
• SMILES: C1(C(=O)N([C@@]2(Oc3c([C@@H]1C2)cccc3)C)CC=C)C(=O)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: C=CCN1C(=O)C(C(=O)N(Cc2ccccc2)Cc2ccccc2)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C30H30N2O3/c1-3-18-32-29(34)27(25-19-30(32,2)35-26-17-11-10-16-24(25)26)28(33)31(20-22-12-6-4-7-13-22)21-23-14-8-5-9-15-23/h3-17,25,27H,1,18-21H2,2H3/t25?,27?,30-/m1/s1
• InChIKey: VAFWBYSCBKSCKY-AEXFLSAISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248837
• PubChem CID: 16397952

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.080786
• LogD (pH = 7.4): 5.080781
• Log P: 5.080786
• Molar Refractivity: 137.0584 cm^3
• Polarizability: 53.016544 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 12.324216
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds