1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 470303
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: N1(C(=O)C=C(C)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CC(=CC(=O)N1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C12H21NO2/c1-9(2)6-10(14)13-7-11(3,4)12(5,15)8-13/h6,15H,7-8H2,1-5H3/t12-/m0/s1
• InChIKey: FGJWOCBWACEMGP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-methylbut-2-en-1-one
• Synonyms: (3R)-3,4,4-trimethyl-1-(3-methyl-2-butenoyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3137032
• LogD (pH = 7.4): 1.3137046
• Log P: 1.3137047
• Molar Refractivity: 61.1189 cm^3
• Polarizability: 23.688417 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.12
• LOG S: -1.7
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1