1-[(1-ethyl-1H-imidazol-2-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 606282
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(n(ccn1)CC)CN1C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H29N5/c1-2-26-16-12-25-22(26)18-28-13-4-8-23(28)9-14-27(15-10-23)20-6-7-21-19(17-20)5-3-11-24-21/h3,5-7,11-12,16-17H,2,4,8-10,13-15,18H2,1H3
• InChIKey: XWKFHXSMACLWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1530243
• LogD (pH = 7.4): 1.9487642
• Log P: 2.8549702
• Molar Refractivity: 113.8293 cm^3
• Polarizability: 44.77994 Å^3
• Polar Surface Area: 37.19 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -3.49
• Polar Surface Area: 37.19 Å^2