(2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 528308
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(F)cccc1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-2-22-19(27)17-8-14(10-25(17)11-15-9-21-12-23-15)24-18(26)7-13-5-3-4-6-16(13)20/h3-6,9,12,14,17H,2,7-8,10-11H2,1H3,(H,21,23)(H,22,27)(H,24,26)/t14-,17-/m0/s1
• InChIKey: BQLFHZOJRQIISA-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(2-fluorophenyl)acetyl]amino}-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885687
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4563979
• LogD (pH = 7.4): 0.2556764
• Log P: 0.28823188
• Molar Refractivity: 99.2292 cm^3
• Polarizability: 38.06315 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.87
• LOG S: -2.49
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7