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

• ChemBase ID: 842405
• Molecular Formular: C18H16ClN3OS
• Molecular Mass: 357.85714
• Monoisotopic Mass: 357.07026083
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)c1cn2c(n1)scc2C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H16ClN3OS/c19-13-3-1-2-12(7-13)15-9-22-16(10-24-18(22)20-15)17(23)21-8-11-4-5-14(21)6-11/h1-3,7,9-11,14H,4-6,8H2/t11-,14-/m0/s1
• InChIKey: STEIYYZJAITLNA-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.448359
• LogD (pH = 7.4): 3.4499178
• Log P: 3.4499378
• Molar Refractivity: 106.3829 cm^3
• Polarizability: 37.22613 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: 3.43
• LOG S: -4.74
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2