methyl (2S,4S)-1-methyl-4-(6-methyl-2-oxo-1,2-dihydroquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 488598
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C18H21N3O4/c1-10-4-5-14-12(6-10)13(8-16(22)20-14)17(23)19-11-7-15(18(24)25-3)21(2)9-11/h4-6,8,11,15H,7,9H2,1-3H3,(H,19,23)(H,20,22)/t11-,15-/m0/s1
• InChIKey: BFNUWDAUICYEIP-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-methyl-4-(6-methyl-2-oxo-1,2-dihydroquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-methyl-4-(6-methyl-2-oxo-1H-quinoline-4-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-1-methyl-4-{[(6-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.614904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25177592
• LogD (pH = 7.4): 0.8064863
• Log P: 0.8210644
• Molar Refractivity: 94.2232 cm^3
• Polarizability: 35.443188 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.55
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 4