(3aR,5R,6S,7aS)-2-[2-(4-chlorophenoxy)ethyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 657940
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: N1(C[C@@H]2[C@@H](C[C@H]([C@H](C2)O)O)C1)CCOc1ccc(Cl)cc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClNO3/c17-13-1-3-14(4-2-13)21-6-5-18-9-11-7-15(19)16(20)8-12(11)10-18/h1-4,11-12,15-16,19-20H,5-10H2/t11-,12+,15+,16-
• InChIKey: CPPBQKOYAYLAMT-CRJCFHLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[2-(4-chlorophenoxy)ethyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[2-(4-chlorophenoxy)ethyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[2-(4-chlorophenoxy)ethyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -1.94
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.6427217
• LogD (pH = 7.4): -0.031257436
• Log P: 1.5377961
• Molar Refractivity: 82.2601 cm^3
• Polarizability: 32.60442 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.897226
• H Acceptors: 4