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

• ChemBase ID: 506612
• Molecular Formular: C24H33ClN2O2
• Molecular Mass: 416.98402
• Monoisotopic Mass: 416.22305599
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc(OCC)ccc1)(CO)C)CC
• Canonical SMILES: CCOc1cccc(c1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C24H33ClN2O2/c1-4-27-23(19-9-11-21(25)12-10-19)20(14-24(27,3)17-28)16-26-15-18-7-6-8-22(13-18)29-5-2/h6-13,20,23,26,28H,4-5,14-17H2,1-3H3/t20-,23+,24+/m1/s1
• InChIKey: DECUWLJCZKDOJF-QDSKXPNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9367037
• LogD (pH = 7.4): 1.3996356
• Log P: 4.2104607
• Molar Refractivity: 120.524 cm^3
• Polarizability: 47.50226 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.98
• LOG S: -4.12
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6