1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 535726
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(cn(nc1)CC)CN1C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H29N5/c1-2-28-18-19(16-25-28)17-27-12-4-8-23(27)9-13-26(14-10-23)21-6-7-22-20(15-21)5-3-11-24-22/h3,5-7,11,15-16,18H,2,4,8-10,12-14,17H2,1H3
• InChIKey: UHQAVJLJLMNYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 6-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26198733
• LogD (pH = 7.4): 1.3837305
• Log P: 3.1044579
• Molar Refractivity: 125.5542 cm^3
• Polarizability: 44.772163 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.14
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4