1-[(2-ethylpyrimidin-5-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 816588
• Molecular Formular: C24H29N5
• Molecular Mass: 387.52056
• Monoisotopic Mass: 387.24229595
• SMILES: N1(C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H29N5/c1-2-23-26-16-19(17-27-23)18-29-12-4-8-24(29)9-13-28(14-10-24)21-6-7-22-20(15-21)5-3-11-25-22/h3,5-7,11,15-17H,2,4,8-10,12-14,18H2,1H3
• InChIKey: NYGBDRPCQMRIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-5-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-5-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 6-{1-[(2-ethyl-5-pyrimidinyl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.04
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.37

JChem

• Molar Refractivity: 117.8178 cm^3
• Polarizability: 46.183144 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.25686193
• LogD (pH = 7.4): 2.0905144
• Log P: 3.500547