2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N-(2-phenylethyl)acetamide

• ChemBase ID: 709151
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CN1C[C@](C(C1)(C)C)(C)O)NCCc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-16(2)12-19(13-17(16,3)21)11-15(20)18-10-9-14-7-5-4-6-8-14/h4-8,21H,9-13H2,1-3H3,(H,18,20)/t17-/m0/s1
• InChIKey: LDOFJLDKRCXNNH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• Synonyms: 2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1678915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71064067
• LogD (pH = 7.4): 1.0294974
• Log P: 1.6083722
• Molar Refractivity: 84.4156 cm^3
• Polarizability: 33.211243 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.55
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5