N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 861178
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c12n(cc(n1)CNC1CC3(OCC1)CCOCC3)c(cs2)C
• Canonical SMILES: Cc1csc2n1cc(n2)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H23N3O2S/c1-12-11-22-15-18-14(10-19(12)15)9-17-13-2-5-21-16(8-13)3-6-20-7-4-16/h10-11,13,17H,2-9H2,1H3
• InChIKey: CIEWVKDIPUNTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4432561
• LogD (pH = 7.4): -0.8409974
• Log P: 0.47877368
• Molar Refractivity: 98.2285 cm^3
• Polarizability: 33.621365 Å^3
• Polar Surface Area: 47.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -2.52
• Polar Surface Area: 47.79 Å^2
• Rotatable Bonds: 3