2-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 853548
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC2(CC1)CNCCC2)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC2(C1)CCCNC2
• InChI: InChI=1S/C20H28N4O/c1-25-19-5-4-17(12-18(19)14-24-10-3-9-22-24)13-23-11-7-20(16-23)6-2-8-21-15-20/h3-5,9-10,12,21H,2,6-8,11,13-16H2,1H3
• InChIKey: OALXFWOCSVTOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2304127
• LogD (pH = 7.4): -1.1012187
• Log P: 2.0740387
• Molar Refractivity: 112.0668 cm^3
• Polarizability: 39.18151 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -2.18
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5