2-({[(3R,4R)-4-(hydroxymethyl)-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 725338
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1Cc1ccc(cc1)C)C
• InChI: InChI=1S/C24H32N2O3/c1-18-7-9-19(10-8-18)13-20-5-3-4-6-23(20)24(29)26-15-21(22(16-26)17-28)14-25(2)11-12-27/h3-10,21-22,27-28H,11-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: DYRYMHBEOWQLAY-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[2-(4-methylbenzyl)benzoyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9589572
• LogD (pH = 7.4): 0.6357181
• Log P: 2.2405975
• Molar Refractivity: 117.8713 cm^3
• Polarizability: 44.894085 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.195634

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.33
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 8