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

• ChemBase ID: 370542
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H18N4O/c22-17(20-9-13-5-1-2-6-14(13)10-20)15-7-3-4-8-16(15)21-12-18-11-19-21/h1-4,7-8,11-14H,5-6,9-10H2/t13-,14+
• InChIKey: VZMVBAUFXCRLQA-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8696735
• LogD (pH = 7.4): 1.8697687
• Log P: 1.86977
• Molar Refractivity: 87.4662 cm^3
• Polarizability: 32.390728 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