(1S,9R)-11-[2-(naphthalen-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 227925
• Molecular Formular: C23H23ClN2O2
• Molecular Mass: 394.89392
• Monoisotopic Mass: 394.14480567
• SMILES: n12c([C@@H]3CN(CC(=O)c4cc5c(cc4)cccc5)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C23H22N2O2.ClH/c26-22(19-9-8-17-4-1-2-5-18(17)11-19)15-24-12-16-10-20(14-24)21-6-3-7-23(27)25(21)13-16;/h1-9,11,16,20H,10,12-15H2;1H
• InChIKey: RFIGQUPIFDZGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(naphthalen-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-[2-(naphthalen-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164283835
• PubChem CID: 71755044

CALCULATED PROPERTIES

• Acid pKa: 16.961763
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.651503
• LogD (pH = 7.4): 2.123678
• Log P: 2.3248935
• Molar Refractivity: 108.5749 cm^3
• Polarizability: 41.93072 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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