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

• ChemBase ID: 446574
• Molecular Formular: C29H32FN3O
• Molecular Mass: 457.5822832
• Monoisotopic Mass: 457.25294088
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NC1Cc2c(C1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NC1Cc2c(C1)cccc2)NCCc1ccccc1F
• InChI: InChI=1S/C29H32FN3O/c30-27-13-7-6-10-22(27)14-15-31-29(34)28-18-26(20-33(28)19-21-8-2-1-3-9-21)32-25-16-23-11-4-5-12-24(23)17-25/h1-13,25-26,28,32H,14-20H2,(H,31,34)/t26-,28-/m0/s1
• InChIKey: BLTVLHPCIIQMFK-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5699239
• LogD (pH = 7.4): 2.6570795
• Log P: 4.87374
• Molar Refractivity: 134.3719 cm^3
• Polarizability: 52.081112 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.04
• LOG S: -5.1
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8