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

• ChemBase ID: 616526
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)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)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c22-17-9-13-11-21(12-14(13)10-18(17)23)19(24)15-3-1-2-4-16(15)20-5-7-25-8-6-20/h1-4,13-14,17-18,22-23H,5-12H2/t13-,14+,17+,18-
• InChIKey: BIVNTNRUXSROJJ-PURYLZLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[2-(morpholin-4-yl)benzoyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[2-(morpholin-4-yl)benzoyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[2-(4-morpholinyl)benzoyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.52
• LOG S: -1.74
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 95.3479 cm^3
• Polarizability: 36.176483 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2603137
• LogD (pH = 7.4): 0.26031393
• Log P: 0.26031405