9-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 655705
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC2(OCC1)CCCC2)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C20H27N3O2/c1-24-19-6-5-17(13-18(19)15-23-10-4-9-21-23)14-22-11-12-25-20(16-22)7-2-3-8-20/h4-6,9-10,13H,2-3,7-8,11-12,14-16H2,1H3
• InChIKey: SYYSSRIDRKARJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0566692
• LogD (pH = 7.4): 2.6590466
• Log P: 2.9692745
• Molar Refractivity: 109.9572 cm^3
• Polarizability: 38.338856 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -2.54
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5