9-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 674857
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC2(CCC1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CCCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H28N4/c1-2-5-17(6-3-1)19-18(15-22-23-19)16-24-13-4-7-20(10-14-24)8-11-21-12-9-20/h1-3,5-6,15,21H,4,7-14,16H2,(H,22,23)
• InChIKey: XPCONSRYUBDIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.136
• LogD (pH = 7.4): -0.9167374
• Log P: 2.993959
• Molar Refractivity: 100.0492 cm^3
• Polarizability: 40.01759 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -3.08
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3