1-(dimethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 855786
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: c1(C(=O)N2CC(C(C2)(O)C)(C)C)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H20N2O2S/c1-8-10(18-9(2)14-8)11(16)15-6-12(3,4)13(5,17)7-15/h17H,6-7H2,1-5H3
• InChIKey: KZTSPKOQDPSVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8271679
• LogD (pH = 7.4): 0.8272558
• Log P: 0.827257
• Molar Refractivity: 71.2109 cm^3
• Polarizability: 27.302309 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.22
• LOG S: -2.66
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1