(3R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 646060
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@](C(C1)(C)C)(C)O)N
• InChI: InChI=1S/C13H21N3O2S/c1-5-8-9(19-11(14)15-8)10(17)16-6-12(2,3)13(4,18)7-16/h18H,5-7H2,1-4H3,(H2,14,15)/t13-/m0/s1
• InChIKey: HGUHGYSABLKMSO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.25805
• LogD (pH = 7.4): 1.2600268
• Log P: 1.2600522
• Molar Refractivity: 75.5708 cm^3
• Polarizability: 28.532303 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: 0.03
• LOG S: -2.6
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2