(3aR,5R,6S,7aS)-2-(2-hydroxynaphthalene-1-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 338427
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: N1(C(=O)c2c3c(ccc2O)cccc3)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)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C19H21NO4/c21-15-6-5-11-3-1-2-4-14(11)18(15)19(24)20-9-12-7-16(22)17(23)8-13(12)10-20/h1-6,12-13,16-17,21-23H,7-10H2/t12-,13+,16+,17-
• InChIKey: SJTXLBRDTKYGBS-GANFFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(2-hydroxynaphthalene-1-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(2-hydroxynaphthalene-1-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(2-hydroxy-1-naphthoyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.985562
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.705275
• LogD (pH = 7.4): 1.6072562
• Log P: 1.7066821
• Molar Refractivity: 90.2759 cm^3
• Polarizability: 35.78172 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.76
• LOG S: -1.66
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 1