N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 622203
• Molecular Formular: C14H15N3O5S
• Molecular Mass: 337.351
• Monoisotopic Mass: 337.0732416
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2nc3c([nH]c2=O)cccc3)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C14H15N3O5S/c1-22-11-7-23(20,21)6-10(11)17-14(19)12-13(18)16-9-5-3-2-4-8(9)15-12/h2-5,10-11H,6-7H2,1H3,(H,16,18)(H,17,19)/t10-,11-/m1/s1
• InChIKey: IAJANEFERVFWGJ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-oxo-4H-quinoxaline-2-carboxamide
• Synonyms: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.892601
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6618034
• LogD (pH = 7.4): -0.6619324
• Log P: -0.6618017
• Molar Refractivity: 83.4541 cm^3
• Polarizability: 31.735569 Å^3
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.91
• LOG S: -2.19
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 3