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

• ChemBase ID: 651858
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CCC2(N(Cc3cn(nc3)C)CCC2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC21CCN(CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H25N5S/c1-23-14-16(13-21-23)15-25-10-4-7-20(25)8-11-24(12-9-20)19-22-17-5-2-3-6-18(17)26-19/h2-3,5-6,13-14H,4,7-12,15H2,1H3
• InChIKey: HEVIENSLQZOVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -2.91

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45324057
• LogD (pH = 7.4): 2.182396
• Log P: 3.4144711
• Molar Refractivity: 117.4283 cm^3
• Polarizability: 41.55697 Å^3
• Polar Surface Area: 37.19 Å^2