(3aR,7aS)-2-(pyridine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 421238
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H16N2O/c17-14(11-5-7-15-8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-2,5-8,12-13H,3-4,9-10H2/t12-,13+
• InChIKey: FIIULBQPRHNAFY-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(pyridine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-isonicotinoyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2499334
• LogD (pH = 7.4): 1.2527624
• Log P: 1.2527987
• Molar Refractivity: 67.7735 cm^3
• Polarizability: 25.293776 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.88
• LOG S: -1.62
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1