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

• ChemBase ID: 197034
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2cc(OC)ccc2)O)cccc1=O
• Canonical SMILES: COc1cccc(c1)OCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C21H26N2O4/c1-26-18-4-2-5-19(9-18)27-14-17(24)13-22-10-15-8-16(12-22)20-6-3-7-21(25)23(20)11-15/h2-7,9,15-17,24H,8,10-14H2,1H3
• InChIKey: MYIFTZQUOJWRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252944
• PubChem CID: 16398896

CALCULATED PROPERTIES

• Acid pKa: 14.079034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7981218
• LogD (pH = 7.4): -0.0294048
• Log P: 0.95923775
• Molar Refractivity: 105.2009 cm^3
• Polarizability: 39.99485 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds