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

• ChemBase ID: 422321
• Molecular Formular: C24H34FN3O2
• Molecular Mass: 415.5440632
• Monoisotopic Mass: 415.26350556
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1cc(OCCN(C)C)ccc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1cccc(c1)OCCN(C)C
• InChI: InChI=1S/C24H34FN3O2/c1-27(2)11-12-30-21-8-6-7-18(13-21)15-26-16-19-14-20(17-29)28(3)24(19)22-9-4-5-10-23(22)25/h4-10,13,19-20,24,26,29H,11-12,14-17H2,1-3H3/t19-,20+,24-/m1/s1
• InChIKey: FZVQXZZWKXPELX-JXALWOEJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.032513
• LogD (pH = 7.4): -1.1784006
• Log P: 2.77357
• Molar Refractivity: 119.8193 cm^3
• Polarizability: 46.811283 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -2.04
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 9