(3aR,7aS)-2-[2-(1H-imidazol-2-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 646894
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H19N3O/c22-18(21-11-13-5-1-2-6-14(13)12-21)16-8-4-3-7-15(16)17-19-9-10-20-17/h1-4,7-10,13-14H,5-6,11-12H2,(H,19,20)/t13-,14+
• InChIKey: QAVJRELXTXWQKS-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[2-(1H-imidazol-2-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[2-(1H-imidazol-2-yl)benzoyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[2-(1H-imidazol-2-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8111429
• LogD (pH = 7.4): 2.3578312
• Log P: 2.3767715
• Molar Refractivity: 97.9868 cm^3
• Polarizability: 33.283558 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.25
• LOG S: -2.41
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2