1-{[(2S,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-diethylurea

• ChemBase ID: 663169
• Molecular Formular: C17H23ClFN3O3
• Molecular Mass: 371.8342232
• Monoisotopic Mass: 371.14119751
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)[C@@H](C[C@@H](C1)F)CNC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1O)Cl)F)CC
• InChI: InChI=1S/C17H23ClFN3O3/c1-3-21(4-2)17(25)20-9-13-8-12(19)10-22(13)16(24)14-6-5-11(18)7-15(14)23/h5-7,12-13,23H,3-4,8-10H2,1-2H3,(H,20,25)/t12-,13-/m0/s1
• InChIKey: JUMSZODIGZSWDO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2S,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-diethylurea
• IUPAC Traditional name: 1-{[(2S,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-diethylurea
• Synonyms: N'-{[(2S,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-N,N-diethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4289584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.274916
• LogD (pH = 7.4): 1.9962935
• Log P: 2.2799616
• Molar Refractivity: 93.9134 cm^3
• Polarizability: 35.50839 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.33
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5