(6R)-3-(pyridin-2-yl)-5-oxa-1,4-diazatricyclo[5.2.2.02,6]undecan-6-ol hydrochloride

• ChemBase ID: 185514
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: [C@]12(C(C(NO1)c1ncccc1)N1CC[C@H]2CC1)O.Cl
• Canonical SMILES: O[C@@]12ONC(C2N2CC[C@@H]1CC2)c1ccccn1.Cl
• InChI: InChI=1S/C13H17N3O2.ClH/c17-13-9-4-7-16(8-5-9)12(13)11(15-18-13)10-3-1-2-6-14-10;/h1-3,6,9,11-12,15,17H,4-5,7-8H2;1H/t11?,12?,13-;/m1./s1
• InChIKey: KWSVNPNYJILKOZ-MCEQWSITSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241424
• PubChem CID: 52993429

CALCULATED PROPERTIES

• Acid pKa: 10.8308935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2961756
• LogD (pH = 7.4): 0.5827786
• Log P: 0.62122566
• Molar Refractivity: 75.5313 cm^3
• Polarizability: 26.34381 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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