3,3,3-trifluoro-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one

• ChemBase ID: 857033
• Molecular Formular: C10H16F3NO2
• Molecular Mass: 239.2347496
• Monoisotopic Mass: 239.11331342
• SMILES: N1(C(=O)CC(F)(F)F)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CC(F)(F)F
• InChI: InChI=1S/C10H16F3NO2/c1-8(2)5-14(6-9(8,3)16)7(15)4-10(11,12)13/h16H,4-6H2,1-3H3/t9-/m0/s1
• InChIKey: NTTSBHRJUSKZGQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3,3,3-trifluoro-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• Synonyms: (3R)-3,4,4-trimethyl-1-(3,3,3-trifluoropropanoyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.850489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99237645
• LogD (pH = 7.4): 0.99222463
• Log P: 0.9923784
• Molar Refractivity: 52.0751 cm^3
• Polarizability: 19.738504 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.47
• LOG S: -2.2
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2