(3aR,5R,6S,7aS)-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 344232
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)cc2c1OCO2
• InChI: InChI=1S/C17H23NO5/c1-21-15-2-10(3-16-17(15)23-9-22-16)6-18-7-11-4-13(19)14(20)5-12(11)8-18/h2-3,11-14,19-20H,4-9H2,1H3/t11-,12+,13+,14-
• InChIKey: LLSDSSGWQRLJID-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2353566
• LogD (pH = 7.4): -0.4634416
• Log P: 0.4797372
• Molar Refractivity: 83.7458 cm^3
• Polarizability: 33.22683 Å^3
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.68
• LOG S: -1.12
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 3