(1R,9S)-11-{2-hydroxy-3-[(4-hydroxyphenyl)amino]propyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 195223
• Molecular Formular: C20H26ClN3O3
• Molecular Mass: 391.89174
• Monoisotopic Mass: 391.16626939
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(CNc2ccc(cc2)O)O)cccc1=O.Cl
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CNc1ccc(cc1)O.Cl
• InChI: InChI=1S/C20H25N3O3.ClH/c24-17-6-4-16(5-7-17)21-9-18(25)13-22-10-14-8-15(12-22)19-2-1-3-20(26)23(19)11-14;/h1-7,14-15,18,21,24-25H,8-13H2;1H
• InChIKey: YFRUOQAIBLDSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251133
• PubChem CID: 52993817

CALCULATED PROPERTIES

• Acid pKa: 10.351786
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5043077
• LogD (pH = 7.4): -0.751375
• Log P: 0.28814903
• Molar Refractivity: 104.4492 cm^3
• Polarizability: 38.54251 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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