(2S,4R)-1-(furan-2-ylmethyl)-N-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 600379
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cn1c(=O)cccc1)Cc1occc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H22N4O4/c1-19-18(25)15-9-13(10-22(15)11-14-5-4-8-26-14)20-16(23)12-21-7-3-2-6-17(21)24/h2-8,13,15H,9-12H2,1H3,(H,19,25)(H,20,23)/t13-,15+/m1/s1
• InChIKey: MQHJRIZBAYJACL-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(furan-2-ylmethyl)-N-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(furan-2-ylmethyl)-N-methyl-4-[2-(2-oxopyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2-furylmethyl)-N-methyl-4-{[(2-oxopyridin-1(2H)-yl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8597071
• LogD (pH = 7.4): -1.0388604
• Log P: -1.0065061
• Molar Refractivity: 95.8835 cm^3
• Polarizability: 36.243233 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.74
• LOG S: -1.64
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 6