(3R)-3,4,4-trimethyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 793878
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: c1(nc(sc1)NC)C(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H19N3O2S/c1-11(2)6-15(7-12(11,3)17)9(16)8-5-18-10(13-4)14-8/h5,17H,6-7H2,1-4H3,(H,13,14)/t12-/m0/s1
• InChIKey: LUILDWOBPCERON-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98325336
• LogD (pH = 7.4): 0.983261
• Log P: 0.98326117
• Molar Refractivity: 71.6897 cm^3
• Polarizability: 26.77957 Å^3
• Polar Surface Area: 65.46 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: -0.77
• LOG S: -1.82
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2