[(2S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 617952
• Molecular Formular: C17H16ClN3O2S
• Molecular Mass: 361.84584
• Monoisotopic Mass: 361.06517545
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C17H16ClN3O2S/c18-12-4-1-3-11(7-12)14-8-21-15(10-24-17(21)19-14)16(23)20-6-2-5-13(20)9-22/h1,3-4,7-8,10,13,22H,2,5-6,9H2/t13-/m0/s1
• InChIKey: LPLJFJQPHXSRRQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4222507
• LogD (pH = 7.4): 2.4238074
• Log P: 2.4238272
• Molar Refractivity: 105.3342 cm^3
• Polarizability: 36.752247 Å^3
• Polar Surface Area: 57.84 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: 2.67
• LOG S: -5.17
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3