(1S,4S)-2-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 504145
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H19N3OS/c1-12-4-2-3-5-15(12)16-10-22-17(11-24-19(22)20-16)18(23)21-9-13-6-7-14(21)8-13/h2-5,10-11,13-14H,6-9H2,1H3/t13-,14-/m0/s1
• InChIKey: ZPCNWNYGEGUPCN-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3577428
• LogD (pH = 7.4): 3.3592947
• Log P: 3.3593144
• Molar Refractivity: 106.6193 cm^3
• Polarizability: 37.11727 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -4.15
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2