3-[(3aS,6aS)-1-(2-fluorobenzoyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase ID: 673911
• Molecular Formular: C21H21FN6O
• Molecular Mass: 392.4294432
• Monoisotopic Mass: 392.17608754
• SMILES: N1(C(=O)c2c(F)cccc2)[C@@H]2CN(c3nnc(c4n(ccn4)C)cc3)C[C@@H]2CC1
• Canonical SMILES: Fc1ccccc1C(=O)N1CC[C@@H]2[C@H]1CN(C2)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C21H21FN6O/c1-26-11-9-23-20(26)17-6-7-19(25-24-17)27-12-14-8-10-28(18(14)13-27)21(29)15-4-2-3-5-16(15)22/h2-7,9,11,14,18H,8,10,12-13H2,1H3/t14-,18+/m0/s1
• InChIKey: RGHYZEQRKHGDRM-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-1-(2-fluorobenzoyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC Traditional name: 3-[(3aS,6aS)-1-(2-fluorobenzoyl)-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(1-methylimidazol-2-yl)pyridazine
• Synonyms: (3aS,6aS)-1-(2-fluorobenzoyl)-5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1885893
• LogD (pH = 7.4): 2.1905146
• Log P: 2.1905391
• Molar Refractivity: 119.5162 cm^3
• Polarizability: 40.234486 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.02
• LOG S: -3.35
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3