1-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 791248
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c12n(c(c(n1)C)CN1CC3(N(CC1)C)CCC(=O)NCC3)ccs2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H25N5OS/c1-13-14(22-9-10-24-16(22)19-13)11-21-8-7-20(2)17(12-21)4-3-15(23)18-6-5-17/h9-10H,3-8,11-12H2,1-2H3,(H,18,23)
• InChIKey: ZOTFJRYBZSAXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2360775
• LogD (pH = 7.4): -1.5909909
• Log P: -0.07450034
• Molar Refractivity: 107.2883 cm^3
• Polarizability: 36.8094 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.37
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 2