(3S,4R)-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 678541
• Molecular Formular: C20H17N3O5
• Molecular Mass: 379.36608
• Monoisotopic Mass: 379.11682066
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H17N3O5/c24-17-18(25)22-16-8-12(6-7-15(16)21-17)19(26)23-9-13(14(10-23)20(27)28)11-4-2-1-3-5-11/h1-8,13-14H,9-10H2,(H,21,24)(H,22,25)(H,27,28)/t13-,14+/m0/s1
• InChIKey: SWAKEOFVCFWKKB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9120834
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38124177
• LogD (pH = 7.4): -1.9954503
• Log P: 1.2128251
• Molar Refractivity: 102.0005 cm^3
• Polarizability: 37.176277 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.26
• LOG S: -3.5
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 3