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

• ChemBase ID: 753316
• Molecular Formular: C26H35FN4O
• Molecular Mass: 438.5807032
• Monoisotopic Mass: 438.27948998
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NC1CCN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C26H35FN4O/c1-30-15-12-22(13-16-30)29-23-17-25(31(19-23)18-20-7-3-2-4-8-20)26(32)28-14-11-21-9-5-6-10-24(21)27/h2-10,22-23,25,29H,11-19H2,1H3,(H,28,32)/t23-,25-/m0/s1
• InChIKey: AHYTVHIOQLXNAD-ZCYQVOJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.306213
• LogD (pH = 7.4): 0.15417603
• Log P: 2.7877564
• Molar Refractivity: 127.4756 cm^3
• Polarizability: 49.685482 Å^3
• Polar Surface Area: 47.61 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: 3.13
• LOG S: -2.77
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8