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

• ChemBase ID: 347688
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H18N4O/c22-17(20-9-14-3-1-2-4-15(14)10-20)13-5-7-16(8-6-13)21-11-18-19-12-21/h1-2,5-8,11-12,14-15H,3-4,9-10H2/t14-,15+
• InChIKey: FJEXQSRPNHRVJA-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2730479
• LogD (pH = 7.4): 1.2731823
• Log P: 1.273184
• Molar Refractivity: 98.095 cm^3
• Polarizability: 32.39691 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -2.41
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2