1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase ID: 647123
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: N1(C(=O)Cc2onc(c2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H20N2O3/c1-9-5-10(18-14-9)6-11(16)15-7-12(2,3)13(4,17)8-15/h5,17H,6-8H2,1-4H3/t13-/m0/s1
• InChIKey: CUDHMNUOAQPCDV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: (3R)-3,4,4-trimethyl-1-[(3-methyl-5-isoxazolyl)acetyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17766717
• LogD (pH = 7.4): 0.17767185
• Log P: 0.17767198
• Molar Refractivity: 67.1486 cm^3
• Polarizability: 25.790289 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -2.52
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2