(1S,9R)-11-[3-(tert-butoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 196267
• Molecular Formular: C18H29ClN2O3
• Molecular Mass: 356.88746
• Monoisotopic Mass: 356.18667048
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COC(C)(C)C)O)cccc1=O.Cl
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COC(C)(C)C.Cl
• InChI: InChI=1S/C18H28N2O3.ClH/c1-18(2,3)23-12-15(21)11-19-8-13-7-14(10-19)16-5-4-6-17(22)20(16)9-13;/h4-6,13-15,21H,7-12H2,1-3H3;1H
• InChIKey: MHNWIIBPEUERSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[3-(tert-butoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-[3-(tert-butoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164252177
• PubChem CID: 52993827

CALCULATED PROPERTIES

• Acid pKa: 14.096792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4533799
• LogD (pH = 7.4): -0.7161462
• Log P: 0.47984353
• Molar Refractivity: 93.0346 cm^3
• Polarizability: 35.262005 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