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

• ChemBase ID: 675137
• Molecular Formular: C23H31FN4O
• Molecular Mass: 398.5168432
• Monoisotopic Mass: 398.24818985
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccnc1)C
• InChI: InChI=1S/C23H31FN4O/c1-17(2)15-28-16-20(27-14-18-6-5-10-25-13-18)12-22(28)23(29)26-11-9-19-7-3-4-8-21(19)24/h3-8,10,13,17,20,22,27H,9,11-12,14-16H2,1-2H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: HLRVLAMIJXUEAL-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55325365
• LogD (pH = 7.4): 1.2967321
• Log P: 2.7875812
• Molar Refractivity: 113.6118 cm^3
• Polarizability: 44.30003 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: 3.28
• LOG S: -3.35
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8