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

• ChemBase ID: 623839
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1nc2n(c1)ccs2)N(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-15(2)9-5-10(8-18)17(6-9)12(19)11-7-16-3-4-20-13(16)14-11/h3-4,7,9-10,18H,5-6,8H2,1-2H3/t9-,10+/m1/s1
• InChIKey: CDAJNHRBXHEVHH-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0611424
• LogD (pH = 7.4): -1.309731
• Log P: -0.18639506
• Molar Refractivity: 88.5604 cm^3
• Polarizability: 29.193222 Å^3
• Polar Surface Area: 61.08 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: -0.15
• LOG S: -2.53
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3