methyl (2S,4R)-1-methyl-4-(1,8-naphthyridine-2-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 384141
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3ncccc3cc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C16H18N4O3/c1-20-9-11(8-13(20)16(22)23-2)18-15(21)12-6-5-10-4-3-7-17-14(10)19-12/h3-7,11,13H,8-9H2,1-2H3,(H,18,21)/t11-,13+/m1/s1
• InChIKey: ZWTAINKITCJFIA-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-(1,8-naphthyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-(1,8-naphthyridine-2-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-[(1,8-naphthyridin-2-ylcarbonyl)amino]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12394772
• LogD (pH = 7.4): 0.4935795
• Log P: 0.5010793
• Molar Refractivity: 84.183 cm^3
• Polarizability: 32.68701 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -2.55
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4