8-(1,3-benzothiazol-2-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane

• ChemBase ID: 598043
• Molecular Formular: C21H27N5S
• Molecular Mass: 381.53758
• Monoisotopic Mass: 381.19871689
• SMILES: c1(nc2c(s1)cccc2)N1CCC2(N(Cc3n(ccn3)CC)CCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCCC21CCN(CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H27N5S/c1-2-24-15-11-22-19(24)16-26-12-5-8-21(26)9-13-25(14-10-21)20-23-17-6-3-4-7-18(17)27-20/h3-4,6-7,11,15H,2,5,8-10,12-14,16H2,1H3
• InChIKey: BOXPXIFYOWUUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-yl)-1-[(1-ethylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane
• Synonyms: 8-(1,3-benzothiazol-2-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4686896
• LogD (pH = 7.4): 3.0683317
• Log P: 3.5217915
• Molar Refractivity: 110.452 cm^3
• Polarizability: 43.408382 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: 3.33
• LOG S: -3.82
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4