(3S,4S)-4-(dimethylamino)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 666327
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: n12c(C(=O)N3C[C@@H]([C@H](C3)O)N(C)C)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C19H22N4O3S/c1-21(2)15-9-22(10-17(15)24)18(25)16-11-27-19-20-14(8-23(16)19)12-5-4-6-13(7-12)26-3/h4-8,11,15,17,24H,9-10H2,1-3H3/t15-,17-/m0/s1
• InChIKey: XPOZQTSYCKKTAW-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5319177
• LogD (pH = 7.4): 0.24262004
• Log P: 1.1632004
• Molar Refractivity: 115.1719 cm^3
• Polarizability: 40.758347 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.56
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4