(3S,4S)-1-(5,6-dimethoxypyrazine-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 674719
• Molecular Formular: C13H19N3O5
• Molecular Mass: 297.30706
• Monoisotopic Mass: 297.13247072
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)nc(c(nc1)OC)OC
• Canonical SMILES: COc1nc(cnc1OC)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H19N3O5/c1-13(19)4-5-16(7-9(13)17)12(18)8-6-14-10(20-2)11(15-8)21-3/h6,9,17,19H,4-5,7H2,1-3H3/t9-,13-/m0/s1
• InChIKey: SPDLTAUYGIVBBX-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5,6-dimethoxypyrazine-2-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(5,6-dimethoxypyrazine-2-carbonyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[(5,6-dimethoxypyrazin-2-yl)carbonyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466034
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9963422
• LogD (pH = 7.4): -0.99634254
• Log P: -0.9963422
• Molar Refractivity: 73.257 cm^3
• Polarizability: 28.14995 Å^3
• Polar Surface Area: 105.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.48
• LOG S: -2.63
• Polar Surface Area: 105.01 Å^2
• Rotatable Bonds: 3