[(2S)-1-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 508079
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](CO)CCC1)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H26N4O3S/c1-12-8-21(9-13(2)25-12)17(24)16-15(22-6-7-26-18(22)19-16)10-20-5-3-4-14(20)11-23/h6-7,12-14,23H,3-5,8-11H2,1-2H3/t12-,13+,14-/m0/s1
• InChIKey: LPPZBYKYQCTUBZ-MJBXVCDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2S)-1-[(6-{[(2R,6S)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0428277
• LogD (pH = 7.4): 0.48690027
• Log P: 0.7286035
• Molar Refractivity: 111.848 cm^3
• Polarizability: 38.35843 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: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -2.49
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4