1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(1,2-benzoxazol-3-yl)ethan-1-one

• ChemBase ID: 353055
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: N1(C(=O)Cc2noc3c2cccc3)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1noc2c1cccc2
• InChI: InChI=1S/C15H17N3O2/c19-15(18-6-5-10-8-16-9-13(10)18)7-12-11-3-1-2-4-14(11)20-17-12/h1-4,10,13,16H,5-9H2/t10-,13+/m0/s1
• InChIKey: JUODWYKMEPBYTK-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6237624
• LogD (pH = 7.4): -2.2383237
• Log P: 0.6102663
• Molar Refractivity: 74.3547 cm^3
• Polarizability: 29.838694 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.57
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2