1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase ID: 684272
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C1(c2c(C)cccc2)(CN(Cc2c(c(OC)ccc2)O)CC1)O
• Canonical SMILES: COc1cccc(c1O)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C19H23NO3/c1-14-6-3-4-8-16(14)19(22)10-11-20(13-19)12-15-7-5-9-17(23-2)18(15)21/h3-9,21-22H,10-13H2,1-2H3
• InChIKey: PEJVOEMVFLEMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• Synonyms: 1-(2-hydroxy-3-methoxybenzyl)-3-(2-methylphenyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.725678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47844565
• LogD (pH = 7.4): 0.8803501
• Log P: 1.9974082
• Molar Refractivity: 91.4471 cm^3
• Polarizability: 35.42853 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -2.81
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4