4-{3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}phenol

• ChemBase ID: 611811
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(=O)(N1[C@@H](COC)CCC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H21NO3/c1-23-13-17-6-3-11-20(17)19(22)16-5-2-4-15(12-16)14-7-9-18(21)10-8-14/h2,4-5,7-10,12,17,21H,3,6,11,13H2,1H3/t17-/m1/s1
• InChIKey: DICDDEZZLNTEHH-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}phenol
• IUPAC Traditional name: 4-{3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}phenol
• Synonyms: 3'-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0334685
• LogD (pH = 7.4): 3.0319989
• Log P: 3.0334873
• Molar Refractivity: 90.3016 cm^3
• Polarizability: 35.72861 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: 1.45
• LOG S: -2.13
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4