9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 698141
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: n1c([nH]cc1)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C13H21N3O/c1-7-16(11-12-14-5-6-15-12)8-2-13(1)3-9-17-10-4-13/h5-6H,1-4,7-11H2,(H,14,15)
• InChIKey: RCEGEWGMLSXYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.977438
• LogD (pH = 7.4): -0.18724889
• Log P: 0.48425502
• Molar Refractivity: 67.5975 cm^3
• Polarizability: 26.315796 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -0.3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2