2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-8-methoxyquinoline

• ChemBase ID: 412273
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(c2nc3c(OC)cccc3cc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COc1cccc2c1nc(cc2)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H21N3O/c1-19-9-8-13-10-20(11-14(13)19)16-7-6-12-4-3-5-15(21-2)17(12)18-16/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CGKWZUGSFWWUKR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-8-methoxyquinoline
• IUPAC Traditional name: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-8-methoxyquinoline
• Synonyms: 8-methoxy-2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6052249
• LogD (pH = 7.4): 0.93438214
• Log P: 2.6483676
• Molar Refractivity: 84.4551 cm^3
• Polarizability: 33.591385 Å^3
• Polar Surface Area: 28.6 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: 0.93
• LOG S: -1.05
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 2