(3aR,5R,6S,7aS)-2-(3-chlorobenzoyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 471434
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: N1(C(=O)c2cc(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)c1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClNO3/c16-12-3-1-2-9(4-12)15(20)17-7-10-5-13(18)14(19)6-11(10)8-17/h1-4,10-11,13-14,18-19H,5-8H2/t10-,11+,13+,14-
• InChIKey: PDUNDYBTBITXDA-VWUVDNNOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9748152
• LogD (pH = 7.4): 0.9748152
• Log P: 0.9748153
• Molar Refractivity: 76.6496 cm^3
• Polarizability: 29.59214 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.32
• LOG S: -1.63
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1