methyl (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 400921
• Molecular Formular: C18H18F2N2O4
• Molecular Mass: 364.3433264
• Monoisotopic Mass: 364.12346351
• SMILES: N1(Cc2c(F)cccc2F)[C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1c(F)cccc1F)NC(=O)c1ccco1
• InChI: InChI=1S/C18H18F2N2O4/c1-25-18(24)15-8-11(21-17(23)16-6-3-7-26-16)9-22(15)10-12-13(19)4-2-5-14(12)20/h2-7,11,15H,8-10H2,1H3,(H,21,23)/t11-,15-/m0/s1
• InChIKey: UCRNWDXDTFDPSA-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(2,6-difluorobenzyl)-4-(2-furoylamino)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.905932
• LogD (pH = 7.4): 1.920181
• Log P: 1.9203658
• Molar Refractivity: 88.6541 cm^3
• Polarizability: 33.594604 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.54
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5