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

• ChemBase ID: 188020
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n12c(C3CN(C[C@H](C2)C3)CC(CNc2cc(O)ccc2)O)cccc1=O
• Canonical SMILES: OC(CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)CNc1cccc(c1)O
• InChI: InChI=1S/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2
• InChIKey: NIESREDNVAQROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243930
• PubChem CID: 16396942

CALCULATED PROPERTIES

• Acid pKa: 9.817582
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4747758
• LogD (pH = 7.4): -0.7349438
• Log P: 0.24837598
• Molar Refractivity: 104.4492 cm^3
• Polarizability: 38.543686 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds