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

• ChemBase ID: 394914
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: N1(C(=O)Cc2nc3c([nH]2)cccc3)C[C@H]2[C@@H](C1)NCC2
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)NCC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N4O/c20-15(19-8-10-5-6-16-13(10)9-19)7-14-17-11-3-1-2-4-12(11)18-14/h1-4,10,13,16H,5-9H2,(H,17,18)/t10-,13+/m0/s1
• InChIKey: QXDNKELCNIBJCX-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(1H-1,3-benzodiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-yl]-2-(1H-1,3-benzodiazol-2-yl)ethanone
• Synonyms: 2-{2-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.658158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8962152
• LogD (pH = 7.4): -2.3749514
• Log P: 0.30022982
• Molar Refractivity: 75.3447 cm^3
• Polarizability: 30.656443 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -1.91
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2