3-[2-(benzyloxy)ethyl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 667085
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(CCC2(CC1)CCNCC2)CCOCc1ccccc1
• Canonical SMILES: O(Cc1ccccc1)CCN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H28N2O/c1-2-4-17(5-3-1)16-21-15-14-20-12-8-18(9-13-20)6-10-19-11-7-18/h1-5,19H,6-16H2
• InChIKey: GQGRPBVEQBSIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzyloxy)ethyl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[2-(benzyloxy)ethyl]-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[2-(benzyloxy)ethyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3735714
• LogD (pH = 7.4): -2.4406962
• Log P: 2.1651552
• Molar Refractivity: 88.0401 cm^3
• Polarizability: 34.7413 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -2.4
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5