1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 382134
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C16H20N2O/c1-12-4-5-14-10-18(11-15(14)7-12)16(19)8-13-3-2-6-17-9-13/h2-4,6,9,14-15H,5,7-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: MPESHOVXDBIGJE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (3aR*,7aS*)-5-methyl-2-(3-pyridinylacetyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3952913
• LogD (pH = 7.4): 1.4751785
• Log P: 1.4763254
• Molar Refractivity: 76.1069 cm^3
• Polarizability: 29.19547 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.24
• LOG S: -1.68
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2