6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 693485
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C16H19N3O5/c1-2-16(24)5-6-19(8-12(16)20)15(23)9-3-4-10-11(7-9)18-14(22)13(21)17-10/h3-4,7,12,20,24H,2,5-6,8H2,1H3,(H,17,21)(H,18,22)/t12-,16-/m1/s1
• InChIKey: CQZBUNBOKDGCKN-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Log P: -0.6395372
• Molar Refractivity: 87.7906 cm^3
• Polarizability: 32.041733 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.029456
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6395495
• LogD (pH = 7.4): -0.6405046

供应商提供(Chembridge)

• Log P: -1.32
• LOG S: -1.81
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 4