1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenoxypropan-2-yl 2-methylpropanoate hydrochloride

• ChemBase ID: 189694
• Molecular Formular: C24H31ClN2O4
• Molecular Mass: 446.96694
• Monoisotopic Mass: 446.19723516
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(OC(=O)C(C)C)COc2ccccc2)cccc1=O.Cl
• Canonical SMILES: CC(C(=O)OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccccc1)C.Cl
• InChI: InChI=1S/C24H30N2O4.ClH/c1-17(2)24(28)30-21(16-29-20-7-4-3-5-8-20)15-25-12-18-11-19(14-25)22-9-6-10-23(27)26(22)13-18;/h3-10,17-19,21H,11-16H2,1-2H3;1H
• InChIKey: ILHSXFBGXGIGEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenoxypropan-2-yl 2-methylpropanoate hydrochloride
• IUPAC Traditional name: 1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenoxypropan-2-yl 2-methylpropanoate hydrochloride

Database IDs

• PubChem SID: 164245604
• PubChem CID: 52993661

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46938786
• LogD (pH = 7.4): 2.2122228
• Log P: 2.8015566
• Molar Refractivity: 117.0906 cm^3
• Polarizability: 44.9857 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: 2 Tautomers (~1:1)
• Classification: Derivatives & analogs of Natural Compounds