(3S,4S)-4-(dimethylamino)-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)pyrrolidin-3-ol

• ChemBase ID: 642425
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-23(2)18-12-24(13-19(18)25)20(26)15-4-3-5-17(10-15)22-11-14-6-8-16(21)9-7-14/h3-10,18-19,22,25H,11-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: LFPPLRORAGBBAH-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-{3-[(4-fluorobenzyl)amino]benzoyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Log P: 1.8877431
• Molar Refractivity: 101.6354 cm^3
• Polarizability: 37.86007 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.166171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8076456
• LogD (pH = 7.4): 0.9671306

供应商提供(Chembridge)

• Log P: 2.75
• LOG S: -4.16
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2