2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 466468
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: c1(nc(cs1)C(=O)N)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: NC(=O)c1csc(n1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C11H17N3O2S/c1-10(2)5-14(6-11(10,3)16)9-13-7(4-17-9)8(12)15/h4,16H,5-6H2,1-3H3,(H2,12,15)/t11-/m0/s1
• InChIKey: BGPFPUGTGLVWRK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1711736
• LogD (pH = 7.4): 1.1711748
• Log P: 1.1711748
• Molar Refractivity: 66.1311 cm^3
• Polarizability: 24.95316 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.73
• LOG S: -1.75
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2