2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-6-methylpyridine-3-carbonitrile

• ChemBase ID: 464266
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: N1(c2c(C#N)ccc(n2)C)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)c1nc(C)ccc1C#N
• InChI: InChI=1S/C15H19N3O2/c1-9-2-3-10(6-16)15(17-9)18-7-11-4-13(19)14(20)5-12(11)8-18/h2-3,11-14,19-20H,4-5,7-8H2,1H3/t11-,12+,13-,14-/m0/s1
• InChIKey: JSBUOZHEODKHDU-CRWXNKLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-6-methylpyridine-3-carbonitrile
• Synonyms: 2-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5402547
• LogD (pH = 7.4): 0.5450124
• Log P: 0.54507357
• Molar Refractivity: 75.8713 cm^3
• Polarizability: 28.698086 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -1.86
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1