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

• ChemBase ID: 325862
• Molecular Formular: C22H31ClN2O3
• Molecular Mass: 406.94614
• Monoisotopic Mass: 406.20232054
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1oc(cc1)COC)(CO)C)CC
• Canonical SMILES: COCc1ccc(o1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C22H31ClN2O3/c1-4-25-21(16-5-7-18(23)8-6-16)17(11-22(25,2)15-26)12-24-13-19-9-10-20(28-19)14-27-3/h5-10,17,21,24,26H,4,11-15H2,1-3H3/t17-,21+,22+/m1/s1
• InChIKey: UFWOPXKBLKMBLM-WTNAPCKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8696747
• LogD (pH = 7.4): 0.91792613
• Log P: 2.8673487
• Molar Refractivity: 113.1477 cm^3
• Polarizability: 44.372734 Å^3
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.9
• LOG S: -3.25
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 7