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

• ChemBase ID: 851578
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)c1nnc(cc1)c1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C17H20N4/c1-20-10-9-14-11-21(12-16(14)20)17-8-7-15(18-19-17)13-5-3-2-4-6-13/h2-8,14,16H,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: SBVOFJQZWMKESM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-phenylpyridazine
• IUPAC Traditional name: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-6-phenylpyridazine
• Synonyms: (3aS,6aS)-1-methyl-5-(6-phenylpyridazin-3-yl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5767634
• LogD (pH = 7.4): 1.1134901
• Log P: 2.4840176
• Molar Refractivity: 86.5412 cm^3
• Polarizability: 33.641533 Å^3
• Polar Surface Area: 32.26 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: 1.76
• LOG S: -1.74
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2