(3aR,5S,6S,7aS)-2-(2-ethoxypyridine-3-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 417083
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H22N2O4/c1-2-22-15-12(4-3-5-17-15)16(21)18-8-10-6-13(19)14(20)7-11(10)9-18/h3-5,10-11,13-14,19-20H,2,6-9H2,1H3/t10-,11+,13-,14-/m0/s1
• InChIKey: LGPIREUBYFLJAG-XCCSTKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(2-ethoxypyridine-3-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(2-ethoxypyridine-3-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(2-ethoxy-3-pyridinyl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.053366814
• LogD (pH = 7.4): -0.05330844
• Log P: -0.053307552
• Molar Refractivity: 81.2132 cm^3
• Polarizability: 31.19674 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -2.62
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3