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

• ChemBase ID: 824642
• Molecular Formular: C20H23ClF2N2O
• Molecular Mass: 380.8592264
• Monoisotopic Mass: 380.14669749
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1cc(c(cc1)Cl)F)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H23ClF2N2O/c1-25-15(12-26)9-14(20(25)16-4-2-3-5-18(16)22)11-24-10-13-6-7-17(21)19(23)8-13/h2-8,14-15,20,24,26H,9-12H2,1H3/t14-,15+,20-/m1/s1
• InChIKey: ODPLOBOUUYBVJC-QEEYODRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0589783
• LogD (pH = 7.4): 1.2582893
• Log P: 3.6593435
• Molar Refractivity: 100.3582 cm^3
• Polarizability: 38.818844 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -3.38
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6