3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-6,7-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 505913
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1c2c(C(C1=O)CC(=O)N1C[C@@H]3[C@H](C1)C[C@H]([C@H](C3)O)O)ccc(c2C)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)CC1C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C20H26N2O4/c1-10-3-4-14-15(20(26)21-19(14)11(10)2)7-18(25)22-8-12-5-16(23)17(24)6-13(12)9-22/h3-4,12-13,15-17,23-24H,5-9H2,1-2H3,(H,21,26)/t12-,13+,15?,16+,17-
• InChIKey: HZFTXLACHOWKNE-RIZZELKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-6,7-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-oxoethyl}-6,7-dimethyl-1,3-dihydroindol-2-one
• Synonyms: 3-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-oxoethyl}-6,7-dimethyl-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.0388 cm^3
• Polarizability: 37.441486 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.882245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5061479
• LogD (pH = 7.4): 0.50614667
• Log P: 0.5061481

供应商提供(Chembridge)

• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -2.43