[(2S)-1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 365753
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(n2c(nc(c2)c2c(OC)cccc2)sc1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1csc2n1cc(n2)c1ccccc1OC
• InChI: InChI=1S/C18H19N3O3S/c1-24-16-7-3-2-6-13(16)14-9-21-15(11-25-18(21)19-14)17(23)20-8-4-5-12(20)10-22/h2-3,6-7,9,11-12,22H,4-5,8,10H2,1H3/t12-/m0/s1
• InChIKey: AWFHPFJODFSTLV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6608245
• LogD (pH = 7.4): 1.662095
• Log P: 1.6621113
• Molar Refractivity: 106.9926 cm^3
• Polarizability: 37.395077 Å^3
• Polar Surface Area: 67.07 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: 1.41
• LOG S: -4.44
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3