[(2S,4R)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase ID: 461258
• Molecular Formular: C19H21ClN4O2S
• Molecular Mass: 404.91364
• Monoisotopic Mass: 404.10737461
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)N(C)C
• InChI: InChI=1S/C19H21ClN4O2S/c1-22(2)14-7-15(10-25)23(8-14)18(26)17-11-27-19-21-16(9-24(17)19)12-4-3-5-13(20)6-12/h3-6,9,11,14-15,25H,7-8,10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SKNPXCUYEAFMEU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• Synonyms: [(2S,4R)-1-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-(dimethylamino)pyrrolidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89141864
• LogD (pH = 7.4): 0.86151546
• Log P: 1.9848762
• Molar Refractivity: 118.3789 cm^3
• Polarizability: 41.95365 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.57
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4