2-{4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]phenoxy}ethan-1-ol

• ChemBase ID: 352607
• Molecular Formular: C24H33ClN2O3
• Molecular Mass: 432.98342
• Monoisotopic Mass: 432.21797061
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1ccc(cc1)OCCO)(CO)C)CC
• Canonical SMILES: OCCOc1ccc(cc1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C24H33ClN2O3/c1-3-27-23(19-6-8-21(25)9-7-19)20(14-24(27,2)17-29)16-26-15-18-4-10-22(11-5-18)30-13-12-28/h4-11,20,23,26,28-29H,3,12-17H2,1-2H3/t20-,23+,24+/m1/s1
• InChIKey: HCFGFXFVKAAHLI-QDSKXPNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]phenoxy}ethanol
• Synonyms: 2-{4-[({[(2R*,3R*,5S*)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)methyl]phenoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60909
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0060627
• LogD (pH = 7.4): 0.29503343
• Log P: 3.1635509
• Molar Refractivity: 122.0677 cm^3
• Polarizability: 48.11416 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.99
• LOG S: -3.37
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 9