(1S,9R)-11-[3-(4-hydroxyphenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 180728
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: n12c([C@@H]3CN(C(=O)CCc4ccc(cc4)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N2O3/c23-17-7-4-14(5-8-17)6-9-19(24)21-11-15-10-16(13-21)18-2-1-3-20(25)22(18)12-15/h1-5,7-8,15-16,23H,6,9-13H2/t15-,16+/m1/s1
• InChIKey: YNTQOSHTJPNZOG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236638
• PubChem CID: 927479

CALCULATED PROPERTIES

• Acid pKa: 9.505264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3053857
• LogD (pH = 7.4): 1.3020567
• Log P: 1.3054318
• Molar Refractivity: 97.798 cm^3
• Polarizability: 36.463608 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds