(3aR,5S,6S,7aS)-2-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 493380
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(C(=O)c2cc3c(n(cn3)C)nc2)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C16H20N4O3/c1-19-8-18-12-2-9(5-17-15(12)19)16(23)20-6-10-3-13(21)14(22)4-11(10)7-20/h2,5,8,10-11,13-14,21-22H,3-4,6-7H2,1H3/t10-,11+,13-,14-/m0/s1
• InChIKey: YQUSZDMRWDVRKW-XCCSTKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9699403
• LogD (pH = 7.4): -0.9695111
• Log P: -0.9695055
• Molar Refractivity: 83.4477 cm^3
• Polarizability: 32.24739 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.17
• LOG S: -1.82
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 1