2-{1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 749902
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H24N2O2/c1-2-18(22-13-16-9-5-6-10-17(16)19(22)23)20(24)21-11-14-7-3-4-8-15(14)12-21/h3-6,9-10,14-15,18H,2,7-8,11-13H2,1H3/t14-,15+,18?
• InChIKey: SPXGASLFJCOOFW-MVVMVCHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• Synonyms: 2-{1-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]propyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.431378
• LogD (pH = 7.4): 2.431378
• Log P: 2.431378
• Molar Refractivity: 95.2031 cm^3
• Polarizability: 35.875 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.51
• LOG S: -3.71
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3