(2S,4R)-4-{[(2,5-difluorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 360621
• Molecular Formular: C24H29F2N3O2
• Molecular Mass: 429.5027664
• Monoisotopic Mass: 429.22278362
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(ccc(c1)F)F)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cc(F)ccc1F
• InChI: InChI=1S/C24H29F2N3O2/c1-31-9-8-27-24(30)23-13-20(28-14-18-10-19(25)6-7-22(18)26)15-29(23)21-11-16-4-2-3-5-17(16)12-21/h2-7,10,20-21,23,28H,8-9,11-15H2,1H3,(H,27,30)/t20-,23+/m1/s1
• InChIKey: OEMDOCWISMNILA-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07864641
• LogD (pH = 7.4): 1.9611559
• Log P: 2.9563324
• Molar Refractivity: 116.2642 cm^3
• Polarizability: 44.688534 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.47
• LOG S: -3.87
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7