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

• ChemBase ID: 829425
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1(nccc1)Cc1cc(CN2CC3(CNCC3)CCC2)ccc1
• Canonical SMILES: C1CN(Cc2cccc(c2)Cn2cccn2)CC2(C1)CNCC2
• InChI: InChI=1S/C19H26N4/c1-4-17(12-18(5-1)14-23-11-3-8-21-23)13-22-10-2-6-19(16-22)7-9-20-15-19/h1,3-5,8,11-12,20H,2,6-7,9-10,13-16H2
• InChIKey: HCJCGBONZITFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3084939
• LogD (pH = 7.4): -1.4758676
• Log P: 2.2317102
• Molar Refractivity: 105.6036 cm^3
• Polarizability: 36.681366 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -1.88
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4