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

• ChemBase ID: 405153
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)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)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H28N2O4/c22-17-7-14-10-21(11-15(14)8-18(17)23)19(24)13-3-1-5-20(9-13)12-16-4-2-6-25-16/h2,4,6,13-15,17-18,22-23H,1,3,5,7-12H2/t13?,14-,15+,17+,18-
• InChIKey: OQTAZAKAKPHMQK-PAWVMJLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.980207
• LogD (pH = 7.4): -1.2404743
• Log P: -0.05615074
• Molar Refractivity: 93.7501 cm^3
• Polarizability: 36.63233 Å^3
• Polar Surface Area: 77.15 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: 0.11
• LOG S: -3.15
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3