(3aR,7aS)-5-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 841674
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C15H17N5O/c1-10-3-4-11-8-19(9-12(11)7-10)14(21)13-17-15-16-5-2-6-20(15)18-13/h2-3,5-6,11-12H,4,7-9H2,1H3/t11-,12+/m1/s1
• InChIKey: OCIDRIDUQCWYMH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-5-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-5-methyl-2-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7804333
• LogD (pH = 7.4): 1.7804333
• Log P: 1.7804333
• Molar Refractivity: 91.4202 cm^3
• Polarizability: 29.262281 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -2.15
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 1