3-{8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}propanenitrile hydrochloride

• ChemBase ID: 181397
• Molecular Formular: C14H25ClN2O
• Molecular Mass: 272.8141
• Monoisotopic Mass: 272.16554111
• SMILES: N#CCCN1CC2(CC(OCC2)(C)C)CCC1.Cl
• Canonical SMILES: N#CCCN1CCCC2(C1)CCOC(C2)(C)C.Cl
• InChI: InChI=1S/C14H24N2O.ClH/c1-13(2)11-14(6-10-17-13)5-3-8-16(12-14)9-4-7-15;/h3-6,8-12H2,1-2H3;1H
• InChIKey: RLOHNVGTKLYUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}propanenitrile hydrochloride
• IUPAC Traditional name: 3-{8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}propanenitrile hydrochloride

Database IDs

• PubChem SID: 164237307
• PubChem CID: 52993177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5709948
• LogD (pH = 7.4): 1.0707948
• Log P: 1.4310895
• Molar Refractivity: 69.3694 cm^3
• Polarizability: 27.117476 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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