1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 744123
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)COCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H21FN4O2/c1-21-5-4-11-7-22(8-15(11)21)17(23)10-24-9-16-19-13-3-2-12(18)6-14(13)20-16/h2-3,6,11,15H,4-5,7-10H2,1H3,(H,19,20)/t11-,15+/m0/s1
• InChIKey: PQPUOCVDLNQGFN-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: 5-fluoro-2-({2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethoxy}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.263449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.508384
• LogD (pH = 7.4): -0.68555045
• Log P: 0.44217902
• Molar Refractivity: 87.0497 cm^3
• Polarizability: 34.69413 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.02
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4