(3aR,5R,6S,7aS)-2-[1-(pyridine-2-carbonyl)piperidin-4-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 547084
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H27N3O3/c23-17-9-13-11-22(12-14(13)10-18(17)24)15-4-7-21(8-5-15)19(25)16-3-1-2-6-20-16/h1-3,6,13-15,17-18,23-24H,4-5,7-12H2/t13-,14+,17+,18-
• InChIKey: NMRJNWFIDYJDEN-PURYLZLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[1-(pyridine-2-carbonyl)piperidin-4-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[1-(pyridine-2-carbonyl)piperidin-4-yl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[1-(2-pyridinylcarbonyl)-4-piperidinyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9236393
• LogD (pH = 7.4): -3.4269874
• Log P: -0.43424532
• Molar Refractivity: 94.767 cm^3
• Polarizability: 36.80465 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.96
• LOG S: -2.21
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2