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

• ChemBase ID: 640692
• Molecular Formular: C17H23Cl2NO4
• Molecular Mass: 376.27482
• Monoisotopic Mass: 375.10041358
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H23Cl2NO4/c1-23-15-5-12(18)11(16(19)17(15)24-2)8-20-6-9-3-13(21)14(22)4-10(9)7-20/h5,9-10,13-14,21-22H,3-4,6-8H2,1-2H3/t9-,10+,13+,14-
• InChIKey: LTAJZAIMINJFMB-DHPDLVEQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6545956
• LogD (pH = 7.4): 1.1174979
• Log P: 1.9069219
• Molar Refractivity: 94.0517 cm^3
• Polarizability: 37.09565 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -2.72
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4