(3S,4S)-N-(3-chloro-2-fluorophenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 824950
• Molecular Formular: C15H19ClFN3O3
• Molecular Mass: 343.7810632
• Monoisotopic Mass: 343.10989738
• SMILES: N1(C(=O)Nc2c(c(Cl)ccc2)F)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C15H19ClFN3O3/c16-10-2-1-3-11(14(10)17)18-15(22)20-8-12(13(21)9-20)19-4-6-23-7-5-19/h1-3,12-13,21H,4-9H2,(H,18,22)/t12-,13-/m0/s1
• InChIKey: GWSQMPKDGZYLPM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(3-chloro-2-fluorophenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(3-chloro-2-fluorophenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(3-chloro-2-fluorophenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.294088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46526846
• LogD (pH = 7.4): 1.1101516
• Log P: 1.1295606
• Molar Refractivity: 85.1696 cm^3
• Polarizability: 32.326603 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.26
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 2