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

• ChemBase ID: 361385
• Molecular Formular: C22H29ClN2O2
• Molecular Mass: 388.93086
• Monoisotopic Mass: 388.19175586
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc(O)ccc1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cccc(c1)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O2/c1-3-25-21(17-7-9-19(23)10-8-17)18(12-22(25,2)15-26)14-24-13-16-5-4-6-20(27)11-16/h4-11,18,21,24,26-27H,3,12-15H2,1-2H3/t18-,21+,22+/m1/s1
• InChIKey: NYSRRDYDQNEYTH-COPCDDAFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1998274
• Log P: 2.852727
• Molar Refractivity: 111.2931 cm^3
• Polarizability: 43.742706 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.092788
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.383438

供应商提供(Chembridge)

• Log P: 4.28
• LOG S: -3.23
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3