1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 424396
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(c(nn(c1)C)C)CN1C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C23H29N5/c1-18-20(16-26(2)25-18)17-28-12-4-8-23(28)9-13-27(14-10-23)21-6-7-22-19(15-21)5-3-11-24-22/h3,5-7,11,15-16H,4,8-10,12-14,17H2,1-2H3
• InChIKey: VYZVXQZCLMEDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 6-{1-[(1,3-dimethyl-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): -0.58333933
• LogD (pH = 7.4): 0.9029646
• Log P: 2.87902
• Molar Refractivity: 125.3971 cm^3
• Polarizability: 44.68918 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.08
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3