(3aR,5S,6S,7aS)-2-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 850067
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: N1(C(=O)c2cc3c(cc2C)OCCO3)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)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C18H23NO5/c1-10-4-16-17(24-3-2-23-16)7-13(10)18(22)19-8-11-5-14(20)15(21)6-12(11)9-19/h4,7,11-12,14-15,20-21H,2-3,5-6,8-9H2,1H3/t11-,12+,14-,15-/m0/s1
• InChIKey: LUPMEBWCWYBTPY-NEBZKDRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39732432
• LogD (pH = 7.4): 0.3973244
• Log P: 0.39732456
• Molar Refractivity: 87.8434 cm^3
• Polarizability: 33.80699 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.41
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 1