(2S,4R)-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 831242
• Molecular Formular: C25H32FN3O
• Molecular Mass: 409.5394832
• Monoisotopic Mass: 409.25294088
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1Cc2c(C1)cccc2)C(C)C
• Canonical SMILES: CC(N1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H32FN3O/c1-17(2)29-16-22(28-21-13-19-8-3-4-9-20(19)14-21)15-24(29)25(30)27-12-11-18-7-5-6-10-23(18)26/h3-10,17,21-22,24,28H,11-16H2,1-2H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: YBQQIGLDJPQFMT-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-[2-(2-fluorophenyl)ethyl]-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50337476
• LogD (pH = 7.4): 1.701754
• Log P: 3.92265
• Molar Refractivity: 118.9267 cm^3
• Polarizability: 46.161148 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.22
• LOG S: -4.05
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6