(1R,9R)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 196821
• Molecular Formular: C23H31ClN2O3
• Molecular Mass: 418.95684
• Monoisotopic Mass: 418.20232054
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(cc(cc2C)C)C)O)cccc1=O.Cl
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1c(C)cc(cc1C)C.Cl
• InChI: InChI=1S/C23H30N2O3.ClH/c1-15-7-16(2)23(17(3)8-15)28-14-20(26)13-24-10-18-9-19(12-24)21-5-4-6-22(27)25(21)11-18;/h4-8,18-20,26H,9-14H2,1-3H3;1H
• InChIKey: COLLICSQFOAVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1R,9R)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164252731
• PubChem CID: 52993833

CALCULATED PROPERTIES

• Acid pKa: 14.079002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1515427
• LogD (pH = 7.4): 1.6112181
• Log P: 2.6571732
• Molar Refractivity: 113.8613 cm^3
• Polarizability: 42.76675 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds