2-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-5-methylphenol

• ChemBase ID: 362421
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(Cc2c(cc(cc2)C)O)CC2(CC1)CCNCC2
• Canonical SMILES: Cc1ccc(c(c1)O)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H24N2O/c1-13-2-3-14(15(19)10-13)11-18-9-6-16(12-18)4-7-17-8-5-16/h2-3,10,17,19H,4-9,11-12H2,1H3
• InChIKey: LYXDJVKSKHUWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-5-methylphenol
• IUPAC Traditional name: 2-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-5-methylphenol
• Synonyms: 2-(2,8-diazaspiro[4.5]dec-2-ylmethyl)-5-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.440851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5199547
• LogD (pH = 7.4): -2.7820103
• Log P: 0.5016864
• Molar Refractivity: 79.2637 cm^3
• Polarizability: 30.88106 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -1.12
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2