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

• ChemBase ID: 625091
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N1(C(=O)CCOCC)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCOCCC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H23NO3/c1-5-16-7-6-10(14)13-8-11(2,3)12(4,15)9-13/h15H,5-9H2,1-4H3/t12-/m0/s1
• InChIKey: KAABFXFKWRQIHY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34711435
• LogD (pH = 7.4): 0.34711453
• Log P: 0.34711462
• Molar Refractivity: 62.4171 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -1.48
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4