(3aR,7aS)-4,6-dimethyl-2-(pyridin-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 181552
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)C(C=C(C2)C)C)c1cnccc1
• Canonical SMILES: CC1=CC(C)[C@@H]2[C@H](C1)C(=O)N(C2=O)c1cccnc1
• InChI: InChI=1S/C15H16N2O2/c1-9-6-10(2)13-12(7-9)14(18)17(15(13)19)11-4-3-5-16-8-11/h3-6,8,10,12-13H,7H2,1-2H3/t10?,12-,13+/m0/s1
• InChIKey: PKDBWPWERJPOCF-HEVMSJOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-4,6-dimethyl-2-(pyridin-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: (3aR,7aS)-4,6-dimethyl-2-(pyridin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Database IDs

• PubChem SID: 164237462
• PubChem CID: 16395230

CALCULATED PROPERTIES

• Acid pKa: 16.358011
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3368347
• LogD (pH = 7.4): 1.35016
• Log P: 1.3503332
• Molar Refractivity: 71.2948 cm^3
• Polarizability: 27.413265 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers & Conformers
• Classification: Rare Derivatives of Natural Compounds