N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 584626
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC[C@H]1NC[C@H](C1)F)c2
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H19FN4O/c1-9-10(2)21-15-5-11(3-4-14(15)20-9)16(22)19-8-13-6-12(17)7-18-13/h3-5,12-13,18H,6-8H2,1-2H3,(H,19,22)/t12-,13-/m0/s1
• InChIKey: TXFOWMNICJEQPC-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5226955
• LogD (pH = 7.4): -1.0028629
• Log P: 0.48069036
• Molar Refractivity: 80.1699 cm^3
• Polarizability: 32.104 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.08
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3