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

• ChemBase ID: 776257
• Molecular Formular: C22H25F2N3O
• Molecular Mass: 385.4502064
• Monoisotopic Mass: 385.19656888
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(cc(cc1)F)F)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2N3O/c1-25-22(28)21-11-18(26-12-16-6-7-17(23)10-20(16)24)13-27(21)19-8-14-4-2-3-5-15(14)9-19/h2-7,10,18-19,21,26H,8-9,11-13H2,1H3,(H,25,28)/t18-,21-/m0/s1
• InChIKey: AOTSSRYKUWOGEI-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0045024115
• LogD (pH = 7.4): 1.9274646
• Log P: 3.0033078
• Molar Refractivity: 105.2207 cm^3
• Polarizability: 40.301094 Å^3
• Polar Surface Area: 44.37 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: 3.17
• LOG S: -3.38
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5