(2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(pyridin-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 339946
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ncccc1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O3/c1-2-20-19(25)17-9-16(12-23(17)11-14-6-8-26-13-14)22-18(24)10-15-5-3-4-7-21-15/h3-8,13,16-17H,2,9-12H2,1H3,(H,20,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: KXMIQMWPJWXLKN-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(pyridin-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(pyridin-2-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(3-furylmethyl)-4-[(pyridin-2-ylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37680107
• LogD (pH = 7.4): 0.45879516
• Log P: 0.49095148
• Molar Refractivity: 96.5647 cm^3
• Polarizability: 37.531662 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.88
• LOG S: -1.06
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7