(3aR,5S,6S,7aS)-2-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 461563
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(Cc2c(OCCN3CCOCC3)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)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c24-19-11-17-14-23(15-18(17)12-20(19)25)13-16-3-1-2-4-21(16)27-10-7-22-5-8-26-9-6-22/h1-4,17-20,24-25H,5-15H2/t17-,18+,19-,20-/m0/s1
• InChIKey: XPIKTXAGTNDSBT-YRPNKDGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[2-(2-morpholin-4-ylethoxy)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5022135
• LogD (pH = 7.4): -0.795932
• Log P: 0.6566478
• Molar Refractivity: 105.0725 cm^3
• Polarizability: 41.425144 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.08
• LOG S: -0.87
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6