9-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 673545
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC2(OCC1)CCCC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCOC2(C1)CCCC2)n1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-23-17-5-6-18(22-10-4-9-20-22)16(13-17)14-21-11-12-24-19(15-21)7-2-3-8-19/h4-6,9-10,13H,2-3,7-8,11-12,14-15H2,1H3
• InChIKey: JYAHZPYVQGRMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9077073
• LogD (pH = 7.4): 2.5465965
• Log P: 2.90276
• Molar Refractivity: 94.8029 cm^3
• Polarizability: 37.255856 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -2.71
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4