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

• ChemBase ID: 712173
• Molecular Formular: C19H24ClNO3
• Molecular Mass: 349.85176
• Monoisotopic Mass: 349.14447131
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)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)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClNO3/c20-15-4-2-14(3-5-15)19(6-1-7-19)18(24)21-10-12-8-16(22)17(23)9-13(12)11-21/h2-5,12-13,16-17,22-23H,1,6-11H2/t12-,13+,16+,17-
• InChIKey: UXNADNUVWJGDRK-GANFFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0348237
• LogD (pH = 7.4): 2.034824
• Log P: 2.0348241
• Molar Refractivity: 92.5753 cm^3
• Polarizability: 36.413418 Å^3
• Polar Surface Area: 60.77 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: 1.96
• LOG S: -3.42
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2