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

• ChemBase ID: 388670
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: N1(Cc2c(Cl)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)Cc1ccccc1Cl
• InChI: InChI=1S/C15H20ClNO2/c16-13-4-2-1-3-10(13)7-17-8-11-5-14(18)15(19)6-12(11)9-17/h1-4,11-12,14-15,18-19H,5-9H2/t11-,12+,14-,15-/m0/s1
• InChIKey: DFPFXOMKNMAPFB-NEBZKDRISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2389416
• LogD (pH = 7.4): 0.5159079
• Log P: 1.6182196
• Molar Refractivity: 76.3205 cm^3
• Polarizability: 30.077587 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -1.31
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2