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

• ChemBase ID: 600780
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CCC2(N(Cc3n(ccn3)C)CCC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCCC21CCN(CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H25N5S/c1-23-14-10-21-18(23)15-25-11-4-7-20(25)8-12-24(13-9-20)19-22-16-5-2-3-6-17(16)26-19/h2-3,5-6,10,14H,4,7-9,11-13,15H2,1H3
• InChIKey: HWFHVAXEHDJPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.15453
• LogD (pH = 7.4): 2.7361689
• Log P: 3.1649835
• Molar Refractivity: 105.7034 cm^3
• Polarizability: 41.564644 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: 2.8
• LOG S: -3.26
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3