8-(1,3-benzothiazol-2-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane

• ChemBase ID: 687798
• Molecular Formular: C21H27N5S
• Molecular Mass: 381.53758
• Monoisotopic Mass: 381.19871689
• SMILES: c1(nc2c(s1)cccc2)N1CCC2(N(Cc3cn(nc3)CC)CCC2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC21CCN(CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H27N5S/c1-2-26-16-17(14-22-26)15-25-11-5-8-21(25)9-12-24(13-10-21)20-23-18-6-3-4-7-19(18)27-20/h3-4,6-7,14,16H,2,5,8-13,15H2,1H3
• InChIKey: BCPQTNBDEVFGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane
• Synonyms: 8-(1,3-benzothiazol-2-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.47
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.92

JChem

• Molar Refractivity: 122.1769 cm^3
• Polarizability: 43.40076 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85664725
• LogD (pH = 7.4): 2.5990725
• Log P: 3.771279