6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase ID: 673660
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C17H23N3O/c1-3-19(2)17(21)13-8-9-16(18-10-13)20-11-14-6-4-5-7-15(14)12-20/h4-5,8-10,14-15H,3,6-7,11-12H2,1-2H3/t14-,15+
• InChIKey: YJALLNOYDKFWNZ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• Synonyms: N-ethyl-6-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.2642 cm^3
• Polarizability: 31.95812 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2254596
• LogD (pH = 7.4): 2.3108935
• Log P: 2.312108

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.07
• LOG S: -3.05