8-ethyl-8-methyl-2-[4-(piperidin-1-yl)but-2-yn-1-yl]-9-oxa-2-azaspiro[5.5]undecane dihydrochloride

• ChemBase ID: 182522
• Molecular Formular: C21H38Cl2N2O
• Molecular Mass: 405.44522
• Monoisotopic Mass: 404.23611921
• SMILES: C(#CCN1CCCCC1)CN1CC2(CC(OCC2)(CC)C)CCC1.Cl.Cl
• Canonical SMILES: CCC1(C)OCCC2(C1)CCCN(C2)CC#CCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C21H36N2O.2ClH/c1-3-20(2)18-21(11-17-24-20)10-9-16-23(19-21)15-8-7-14-22-12-5-4-6-13-22;;/h3-6,9-19H2,1-2H3;2*1H
• InChIKey: WBCOQHGUFAVDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-8-methyl-2-[4-(piperidin-1-yl)but-2-yn-1-yl]-9-oxa-2-azaspiro[5.5]undecane dihydrochloride
• IUPAC Traditional name: 8-ethyl-8-methyl-2-[4-(piperidin-1-yl)but-2-yn-1-yl]-9-oxa-2-azaspiro[5.5]undecane dihydrochloride

Database IDs

• PubChem SID: 164238432
• PubChem CID: 52993252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7387784
• LogD (pH = 7.4): 1.6601135
• Log P: 3.5235217
• Molar Refractivity: 102.8546 cm^3
• Polarizability: 39.88963 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds