2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-5-methyl-1,3-benzoxazole

• ChemBase ID: 673738
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(N2C[C@@H]3[C@H](C2)CCN3C)nc2c(o1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H19N3O/c1-10-3-4-14-12(7-10)16-15(19-14)18-8-11-5-6-17(2)13(11)9-18/h3-4,7,11,13H,5-6,8-9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: VKDQMXQEPDVEMG-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-5-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-5-methyl-1,3-benzoxazole
• Synonyms: 5-methyl-2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47640213
• LogD (pH = 7.4): 1.2057669
• Log P: 2.5982177
• Molar Refractivity: 74.9367 cm^3
• Polarizability: 29.689856 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -2.26
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 1