(3R)-3,4,4-trimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 372379
• 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)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H21N3O2S/c1-8-9(19-11(14-5)15-8)10(17)16-6-12(2,3)13(4,18)7-16/h18H,6-7H2,1-5H3,(H,14,15)/t13-/m0/s1
• InChIKey: MVYDAMNYYZZTIW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86103183
• LogD (pH = 7.4): 0.861218
• Log P: 0.8612204
• Molar Refractivity: 76.4373 cm^3
• Polarizability: 28.532457 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: -0.31
• LOG S: -2.31
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2