(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 509071
• Molecular Formular: C26H29FN4O
• Molecular Mass: 432.5330632
• Monoisotopic Mass: 432.23253979
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccnc1)NCCc1ccccc1F
• InChI: InChI=1S/C26H29FN4O/c27-24-11-5-4-10-22(24)12-14-29-26(32)25-15-23(30-17-21-9-6-13-28-16-21)19-31(25)18-20-7-2-1-3-8-20/h1-11,13,16,23,25,30H,12,14-15,17-19H2,(H,29,32)/t23-,25-/m0/s1
• InChIKey: DZTWTHRUEWBXCH-ZCYQVOJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-pyridinylmethyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.816851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1919073
• LogD (pH = 7.4): 1.8136073
• Log P: 3.267751
• Molar Refractivity: 124.4802 cm^3
• Polarizability: 48.371223 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -3.79
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9