(2S,4S)-4-amino-1-{[(2-fluorophenyl)carbamoyl]carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 845302
• Molecular Formular: C16H21FN4O3
• Molecular Mass: 336.3613432
• Monoisotopic Mass: 336.15976877
• SMILES: N1(C(=O)C(=O)Nc2c(F)cccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H21FN4O3/c1-9(2)19-14(22)13-7-10(18)8-21(13)16(24)15(23)20-12-6-4-3-5-11(12)17/h3-6,9-10,13H,7-8,18H2,1-2H3,(H,19,22)(H,20,23)/t10-,13-/m0/s1
• InChIKey: YAGOVPAORIAYMO-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[(2-fluorophenyl)carbamoyl]carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[(2-fluorophenyl)carbamoyl]carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[[(2-fluorophenyl)amino](oxo)acetyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078137
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.877661
• LogD (pH = 7.4): -1.4703013
• Log P: -0.28160605
• Molar Refractivity: 86.7805 cm^3
• Polarizability: 32.911736 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.15
• LOG S: -1.98
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4