(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2,5-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 861274
• Molecular Formular: C28H29F2N3O3
• Molecular Mass: 493.5449664
• Monoisotopic Mass: 493.21769824
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c(ccc(c1)F)F)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cc(F)ccc1F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29F2N3O3/c29-22-7-8-24(30)21(13-22)15-32-23-14-25(33(17-23)16-20-4-2-1-3-5-20)28(34)31-11-10-19-6-9-26-27(12-19)36-18-35-26/h1-9,12-13,23,25,32H,10-11,14-18H2,(H,31,34)/t23-,25+/m1/s1
• InChIKey: CUFPKXCWUVURTK-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2,5-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2,5-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(2,5-difluorobenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.140003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.493939
• LogD (pH = 7.4): 3.287545
• Log P: 4.251359
• Molar Refractivity: 132.6204 cm^3
• Polarizability: 51.4045 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.68
• LOG S: -4.36
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9