(3aR,7aS)-2-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 459016
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H17N5O/c22-16(20-8-13-3-1-2-4-14(13)9-20)12-5-6-15(17-7-12)21-10-18-19-11-21/h1-2,5-7,10-11,13-14H,3-4,8-9H2/t13-,14+
• InChIKey: VWCNQFSFISGXJO-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6495598
• LogD (pH = 7.4): 0.6499639
• Log P: 0.64996904
• Molar Refractivity: 96.2516 cm^3
• Polarizability: 30.847904 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -2.73
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2