(2S,4S)-1-benzyl-4-[(cyclohexylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 659013
• Molecular Formular: C27H36FN3O
• Molecular Mass: 437.5926432
• Monoisotopic Mass: 437.28424101
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCC1CCCCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCC1CCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C27H36FN3O/c28-25-14-8-7-13-23(25)15-16-29-27(32)26-17-24(30-18-21-9-3-1-4-10-21)20-31(26)19-22-11-5-2-6-12-22/h2,5-8,11-14,21,24,26,30H,1,3-4,9-10,15-20H2,(H,29,32)/t24-,26-/m0/s1
• InChIKey: BICITHDEPVVXPB-AHWVRZQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-4-[(cyclohexylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-4-[(cyclohexylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-4-[(cyclohexylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5516255
• LogD (pH = 7.4): 2.1633039
• Log P: 4.8752337
• Molar Refractivity: 127.7695 cm^3
• Polarizability: 50.0035 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.7
• LOG S: -4.73
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9