2-{3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 671671
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H24N2O2/c1-14-6-7-15-11-22(13-17(15)10-14)19(23)8-9-21-12-16-4-2-3-5-18(16)20(21)24/h2-6,15,17H,7-13H2,1H3/t15-,17+/m1/s1
• InChIKey: CHPKBNFEWQMFGV-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.820465
• LogD (pH = 7.4): 1.8204652
• Log P: 1.8204653
• Molar Refractivity: 95.1666 cm^3
• Polarizability: 35.875114 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: 2.35
• LOG S: -3.57
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3