1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase ID: 501824
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: N1(CC(CC1)(O)CO)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H27NO3/c1-16(2,20)8-7-14-3-5-15(6-4-14)11-18-10-9-17(21,12-18)13-19/h3-6,19-21H,7-13H2,1-2H3
• InChIKey: AKUMMXQJPZNHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.536162
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9795018
• LogD (pH = 7.4): -0.28464442
• Log P: 1.069441
• Molar Refractivity: 84.8704 cm^3
• Polarizability: 33.158695 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -0.77
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 6