(1R,9R)-11-(5-hydroxy-5,5-diphenylpent-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187127
• Molecular Formular: C28H28N2O2
• Molecular Mass: 424.53412
• Monoisotopic Mass: 424.21507815
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC#CCC(c2ccccc2)(c2ccccc2)O)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)CC#CCC(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C28H28N2O2/c31-27-15-9-14-26-23-18-22(20-30(26)27)19-29(21-23)17-8-7-16-28(32,24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,9-15,22-23,32H,16-21H2
• InChIKey: ASNBZJPFGFZHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-(5-hydroxy-5,5-diphenylpent-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-(5-hydroxy-5,5-diphenylpent-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243037
• PubChem CID: 1757318

CALCULATED PROPERTIES

• Acid pKa: 13.061784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2751324
• LogD (pH = 7.4): 2.9842353
• Log P: 3.4693599
• Molar Refractivity: 130.8197 cm^3
• Polarizability: 48.99107 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds