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

• ChemBase ID: 764460
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H19N3O/c22-18(21-11-15-3-1-2-4-16(15)12-21)14-5-7-17(8-6-14)20-10-9-19-13-20/h1-2,5-10,13,15-16H,3-4,11-12H2/t15-,16+
• InChIKey: FFYVSJLPZPHJCI-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7582974
• LogD (pH = 7.4): 2.2010868
• Log P: 2.2336357
• Molar Refractivity: 97.8788 cm^3
• Polarizability: 33.28545 Å^3
• Polar Surface Area: 38.13 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: 1.9
• LOG S: -2.96
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2