6-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 575759
• Molecular Formular: C14H17N3O5S
• Molecular Mass: 339.36688
• Monoisotopic Mass: 339.08889166
• SMILES: S(=O)(=O)(N1[C@H](COCC1)CC)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: CC[C@H]1COCCN1S(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C14H17N3O5S/c1-2-9-8-22-6-5-17(9)23(20,21)10-3-4-11-12(7-10)16-14(19)13(18)15-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,18)(H,16,19)/t9-/m0/s1
• InChIKey: SZGJKRYNXRJWGK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[(3S)-3-ethylmorpholin-4-ylsulfonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.923644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40557072
• LogD (pH = 7.4): 0.40435243
• Log P: 0.40558627
• Molar Refractivity: 84.9038 cm^3
• Polarizability: 32.113857 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -2.84
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 2