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

• ChemBase ID: 475867
• Molecular Formular: C23H31ClN2O2
• Molecular Mass: 402.95744
• Monoisotopic Mass: 402.20740592
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc(OC)ccc1)(CO)C)CC
• Canonical SMILES: COc1cccc(c1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C23H31ClN2O2/c1-4-26-22(18-8-10-20(24)11-9-18)19(13-23(26,2)16-27)15-25-14-17-6-5-7-21(12-17)28-3/h5-12,19,22,25,27H,4,13-16H2,1-3H3/t19-,22+,23+/m1/s1
• InChIKey: MLZITIBRVMCTCQ-OIBXWCBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2937088
• LogD (pH = 7.4): 1.0416409
• Log P: 3.853653
• Molar Refractivity: 115.7754 cm^3
• Polarizability: 45.658695 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.87
• LOG S: -3.5
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6