4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 455496
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1C[C@@H]2[C@H](C1)CNC2)C(C)(C)C
• InChI: InChI=1S/C16H24N6/c1-16(2,3)15-19-13-12(7-18-21(13)4)14(20-15)22-8-10-5-17-6-11(10)9-22/h7,10-11,17H,5-6,8-9H2,1-4H3/t10-,11+
• InChIKey: RELJVQOQCMITTL-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine
• Synonyms: 6-tert-butyl-4-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1981208
• LogD (pH = 7.4): -1.0397075
• Log P: 2.168602
• Molar Refractivity: 99.2897 cm^3
• Polarizability: 33.494328 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -1.74
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2