6-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 394725
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C18H24N4O4/c1-21(2)7-11-5-12(10-23)9-22(8-11)18(26)13-3-4-14-15(6-13)20-17(25)16(24)19-14/h3-4,6,11-12,23H,5,7-10H2,1-2H3,(H,19,24)(H,20,25)/t11-,12-/m1/s1
• InChIKey: OBGALHWEPAOXAQ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144387
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9550967
• LogD (pH = 7.4): -2.6659548
• Log P: -0.95744914
• Molar Refractivity: 100.2788 cm^3
• Polarizability: 36.55914 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.88
• LOG S: -2.27
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 4