(2R)-N1-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 822801
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C(=O)(N1[C@@H](C(=O)N)CCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H19N5O2/c1-9-10(2)19-13-8-11(5-6-12(13)18-9)20-16(23)21-7-3-4-14(21)15(17)22/h5-6,8,14H,3-4,7H2,1-2H3,(H2,17,22)(H,20,23)/t14-/m1/s1
• InChIKey: DCQHSVDFJQERSE-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N1-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2R)-N1-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1,2-dicarboxamide
• Synonyms: (2R)-N~1~-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20190234
• LogD (pH = 7.4): 0.20212632
• Log P: 0.20213012
• Molar Refractivity: 85.1596 cm^3
• Polarizability: 33.4441 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -1.84
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2