(3S,4S)-4-(morpholin-4-yl)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 515250
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: n12c(C(=O)N3C[C@@H]([C@H](C3)O)N3CCOCC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C20H22N4O3S/c25-18-12-23(11-16(18)22-6-8-27-9-7-22)19(26)17-13-28-20-21-15(10-24(17)20)14-4-2-1-3-5-14/h1-5,10,13,16,18,25H,6-9,11-12H2/t16-,18-/m0/s1
• InChIKey: RZRQMYHUHTXLCQ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-morpholin-4-yl-1-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62069875
• LogD (pH = 7.4): 1.0914325
• Log P: 1.1023712
• Molar Refractivity: 117.7832 cm^3
• Polarizability: 41.88847 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.63
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 3