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

• ChemBase ID: 558255
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)C2CCN(C(=O)c3ncccc3)CC2)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)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H27N3O4/c24-17-9-14-11-23(12-15(14)10-18(17)25)19(26)13-4-7-22(8-5-13)20(27)16-3-1-2-6-21-16/h1-3,6,13-15,17-18,24-25H,4-5,7-12H2/t14-,15+,17+,18-
• InChIKey: ASYLBIIXEONGIT-YJEJQGFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7475482
• LogD (pH = 7.4): -0.74753165
• Log P: -0.7475313
• Molar Refractivity: 99.3134 cm^3
• Polarizability: 38.365765 Å^3
• Polar Surface Area: 93.97 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: -1.35
• LOG S: -2.08
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 2