4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]-2,6-dimethoxyphenol

• ChemBase ID: 507405
• Molecular Formular: C24H33ClN2O4
• Molecular Mass: 448.98282
• Monoisotopic Mass: 448.21288523
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc(c(c(c1)OC)O)OC)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cc(OC)c(c(c1)OC)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H33ClN2O4/c1-5-27-22(17-6-8-19(25)9-7-17)18(12-24(27,2)15-28)14-26-13-16-10-20(30-3)23(29)21(11-16)31-4/h6-11,18,22,26,28-29H,5,12-15H2,1-4H3/t18-,22+,24+/m1/s1
• InChIKey: RJBFNYQXOPAVHY-OUOWLKGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]-2,6-dimethoxyphenol
• Synonyms: 4-[({[(2R*,3R*,5S*)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)methyl]-2,6-dimethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.046425
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.724074
• LogD (pH = 7.4): 0.8511625
• Log P: 2.4881058
• Molar Refractivity: 124.2195 cm^3
• Polarizability: 48.781185 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.91
• LOG S: -3.33
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 6