(3S,4R)-4-(3-methoxyphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 732040
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H19N3O4/c1-28-15-4-2-3-13(9-15)16-11-24(12-17(16)21(26)27)20(25)14-5-6-18-19(10-14)23-8-7-22-18/h2-10,16-17H,11-12H2,1H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: LJZVMMDOJMECJU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-(quinoxalin-6-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8617375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.078829445
• LogD (pH = 7.4): -1.5109149
• Log P: 1.7226257
• Molar Refractivity: 100.9789 cm^3
• Polarizability: 39.992023 Å^3
• Polar Surface Area: 92.62 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: 0.97
• LOG S: -2.78
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 4