1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase ID: 550293
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H19FN4O/c17-12-1-2-13-14(5-12)20-15(19-13)3-4-16(22)21-8-10-6-18-7-11(10)9-21/h1-2,5,10-11,18H,3-4,6-9H2,(H,19,20)/t10-,11+
• InChIKey: MAVFHQWTDJWIFY-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• Synonyms: 5-fluoro-2-{3-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2972572
• LogD (pH = 7.4): -2.9524922
• Log P: -0.17044914
• Molar Refractivity: 80.4493 cm^3
• Polarizability: 32.148315 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.33
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3