2-[(6R)-6-methoxy-5-oxa-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol hydrate

• ChemBase ID: 185526
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: [C@]12(C(C(NO1)c1c(O)cccc1)N1CC[C@H]2CC1)OC.O
• Canonical SMILES: CO[C@@]12ONC(C2N2CC[C@@H]1CC2)c1ccccc1O.O
• InChI: InChI=1S/C15H20N2O3.H2O/c1-19-15-10-6-8-17(9-7-10)14(15)13(16-20-15)11-4-2-3-5-12(11)18;/h2-5,10,13-14,16,18H,6-9H2,1H3;1H2/t13?,14?,15-;/m1./s1
• InChIKey: JDBCKQJRUXIUEM-DYMUWCJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6R)-6-methoxy-5-oxa-1,4-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol hydrate
• IUPAC Traditional name: 2-[(6R)-6-methoxy-5-oxa-1,4-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol hydrate

Database IDs

• PubChem SID: 164241436
• PubChem CID: 52993430

CALCULATED PROPERTIES

• Acid pKa: 8.666844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0183283
• LogD (pH = 7.4): 1.8827235
• Log P: 1.9447981
• Molar Refractivity: 84.8674 cm^3
• Polarizability: 29.757965 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Description: Diastereomer
• Classification: Derivatives & analogs of Natural Compounds